N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide

C25H30N4O — CID 22972551

IUPACN-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide
SMILESCC1(CC(C(=O)NCC#N)c2cccc(-c3ccc(N4CCNCC4)cc3)c2)CC1
InChIInChI=1S/C25H30N4O/c1-25(9-10-25)18-23(24(30)28-12-11-26)21-4-2-3-20(17-21)19-5-7-22(8-6-19)29-15-13-27-14-16-29/h2-8,17,23,27H,9-10,12-16,18H2,1H3,(H,28,30)
InChIKeyJGWMZLMOSAOKMA-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.68
Rot. Bonds7

About N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide

N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide (PubChem CID 22972551) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide
PubChem CID22972551
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide
SMILESCC1(CC(C(=O)NCC#N)c2cccc(-c3ccc(N4CCNCC4)cc3)c2)CC1
InChIInChI=1S/C25H30N4O/c1-25(9-10-25)18-23(24(30)28-12-11-26)21-4-2-3-20(17-21)19-5-7-22(8-6-19)29-15-13-27-14-16-29/h2-8,17,23,27H,9-10,12-16,18H2,1H3,(H,28,30)
InChIKeyJGWMZLMOSAOKMA-UHFFFAOYSA-N
XLogP3.68
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
CID 10972182
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
CID 142075496
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 69178361
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
CID 22235768
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide
CID 22235893
N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
CID 22235795

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide?
The IUPAC name of N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide (CID 22972551) is N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide is CC1(CC(C(=O)NCC#N)c2cccc(-c3ccc(N4CCNCC4)cc3)c2)CC1.
What is the InChIKey of N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide?
The InChIKey is JGWMZLMOSAOKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-25(9-10-25)18-23(24(30)28-12-11-26)21-4-2-3-20(17-21)19-5-7-22(8-6-19)29-15-13-27-14-16-29/h2-8,17,23,27H,9-10,12-16,18H2,1H3,(H,28,30).
What are the key properties of N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide?
N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide has a molecular weight of 402.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide is sourced from PubChem (CID 22972551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).