4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide

C30H39N7O — CID 58742754

IUPAC4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide
SMILESCN1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(CNC4CCCCC4)ccc32)CC1
InChIInChI=1S/C30H39N7O/c1-35-16-18-36(19-17-35)14-5-15-37-28-13-10-24(22-32-26-6-3-2-4-7-26)20-27(28)33-30(37)34-29(38)25-11-8-23(21-31)9-12-25/h8-13,20,26,32H,2-7,14-19,22H2,1H3,(H,33,34,38)
InChIKeyZWNQHEYBFJHAAZ-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.22
Rot. Bonds9

About 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide

4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide (PubChem CID 58742754) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide
PubChem CID58742754
Molecular FormulaC30H39N7O
Molecular Weight513.69 g/mol
Exact Mass513.32
IUPAC Name4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide
SMILESCN1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(CNC4CCCCC4)ccc32)CC1
InChIInChI=1S/C30H39N7O/c1-35-16-18-36(19-17-35)14-5-15-37-28-13-10-24(22-32-26-6-3-2-4-7-26)20-27(28)33-30(37)34-29(38)25-11-8-23(21-31)9-12-25/h8-13,20,26,32H,2-7,14-19,22H2,1H3,(H,33,34,38)
InChIKeyZWNQHEYBFJHAAZ-UHFFFAOYSA-N
XLogP4.22
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide with MolForge

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Related Compounds

4-cyano-N-[5-[[cyclopentylmethyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 44589642
4-cyano-N-[5-(1-cyclohexyl-1-oxopropan-2-yl)-1-[3-(2-oxoimidazolidin-1-yl)propyl]benzimidazol-2-yl]benzamide
CID 11398386
4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide
CID 142860856
N-[5-(anilinomethyl)-1-ethylbenzimidazol-2-yl]-4-cyanobenzamide
CID 142860950
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
CID 44588918
N-[1-(3-amino-3-oxopropyl)-5-(methylamino)benzimidazol-2-yl]-4-cyanobenzamide
CID 44588584
N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742894
N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742545
N-[1-(3-amino-3-oxopropyl)-5-[[cyclohexyl(hydroxy)amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide
CID 58742769
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide
CID 163946570
N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide
CID 11190668
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide
CID 44588947

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide (CID 58742754) is 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide is CN1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(CNC4CCCCC4)ccc32)CC1.
What is the InChIKey of 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide?
The InChIKey is ZWNQHEYBFJHAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O/c1-35-16-18-36(19-17-35)14-5-15-37-28-13-10-24(22-32-26-6-3-2-4-7-26)20-27(28)33-30(37)34-29(38)25-11-8-23(21-31)9-12-25/h8-13,20,26,32H,2-7,14-19,22H2,1H3,(H,33,34,38).
What are the key properties of 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide?
4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide has a molecular weight of 513.69 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-[(cyclohexylamino)methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 58742754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).