N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide

C25H28N6O2 — CID 58742894

IUPACN-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCN(C(=O)CC1CCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCN
InChIInChI=1S/C25H28N6O2/c1-30(23(32)14-17-4-2-3-5-17)20-10-11-22-21(15-20)28-25(31(22)13-12-26)29-24(33)19-8-6-18(16-27)7-9-19/h6-11,15,17H,2-5,12-14,26H2,1H3,(H,28,29,33)
InChIKeyPGRYVNINPKHRRU-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.66
Rot. Bonds7

About N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide

N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide (PubChem CID 58742894) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
PubChem CID58742894
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCN(C(=O)CC1CCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCN
InChIInChI=1S/C25H28N6O2/c1-30(23(32)14-17-4-2-3-5-17)20-10-11-22-21(15-20)28-25(31(22)13-12-26)29-24(33)19-8-6-18(16-27)7-9-19/h6-11,15,17H,2-5,12-14,26H2,1H3,(H,28,29,33)
InChIKeyPGRYVNINPKHRRU-UHFFFAOYSA-N
XLogP3.66
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742545
4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide
CID 142860856
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide
CID 71259313
4-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58743010
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
CID 44588918
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide
CID 44588947
N-[1-(3-amino-3-oxopropyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]cyclopentene-1-carboxamide
CID 58742723
3-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58742504
N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide
CID 58742554
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide
CID 163946570
4-cyano-N-[5-[[cyclopentylmethyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 44589642
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide (CID 58742894) is N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide is CN(C(=O)CC1CCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCN.
What is the InChIKey of N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide?
The InChIKey is PGRYVNINPKHRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-30(23(32)14-17-4-2-3-5-17)20-10-11-22-21(15-20)28-25(31(22)13-12-26)29-24(33)19-8-6-18(16-27)7-9-19/h6-11,15,17H,2-5,12-14,26H2,1H3,(H,28,29,33).
What are the key properties of N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide?
N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide has a molecular weight of 444.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 58742894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).