CID 13118152

1-piperazinepropanamide, n-(4-(((methylamino)carbonyl)amino)phenyl)-4-(2-pyridinyl)-, hydrochloride, hydrate (2:4:1)

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CNC(=O)NC1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C20H26N6O2/c1-21-20(28)24-17-7-5-16(6-8-17)23-19(27)9-11-25-12-14-26(15-13-25)18-4-2-3-10-22-18/h2-8,10H,9,11-15H2,1H3,(H,23,27)(H2,21,24,28)
InChIKey
IIWDDTHKTWRXAG-UHFFFAOYSA-N
Compound name
N-[4-(methylcarbamoylamino)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.21173 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.219006 190.8
[M+Na]+ 405.200948 192.1
[M-H]- 381.204454 195.1
[M+NH4]+ 400.245553 196.3
[M+K]+ 421.174888 187.2
[M+H-H2O]+ 365.208990 178.3
[M+HCOO]- 427.209931 208.0
[M+CH3COO]- 441.225581 225.1
[M+Na-2H]- 403.186396 194.0
[M]+ 382.21118142 185.3
[M]- 382.21227858 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe