N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide

C28H32N6O3 — CID 58742545

IUPACN-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCC(=O)N(C)CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)CC3CCCC3)ccc21
InChIInChI=1S/C28H32N6O3/c1-19(35)32(2)14-15-34-25-13-12-23(33(3)26(36)16-20-6-4-5-7-20)17-24(25)30-28(34)31-27(37)22-10-8-21(18-29)9-11-22/h8-13,17,20H,4-7,14-16H2,1-3H3,(H,30,31,37)
InChIKeyBNLFQIANVBKXOT-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.18
Rot. Bonds8

About N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide

N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide (PubChem CID 58742545) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
PubChem CID58742545
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC NameN-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCC(=O)N(C)CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)CC3CCCC3)ccc21
InChIInChI=1S/C28H32N6O3/c1-19(35)32(2)14-15-34-25-13-12-23(33(3)26(36)16-20-6-4-5-7-20)17-24(25)30-28(34)31-27(37)22-10-8-21(18-29)9-11-22/h8-13,17,20H,4-7,14-16H2,1-3H3,(H,30,31,37)
InChIKeyBNLFQIANVBKXOT-UHFFFAOYSA-N
XLogP4.18
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742894
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-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-4-[(3-oxopiperazin-1-yl)methyl]benzamide
CID 58742675

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide (CID 58742545) is N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide is CC(=O)N(C)CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)CC3CCCC3)ccc21.
What is the InChIKey of N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide?
The InChIKey is BNLFQIANVBKXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19(35)32(2)14-15-34-25-13-12-23(33(3)26(36)16-20-6-4-5-7-20)17-24(25)30-28(34)31-27(37)22-10-8-21(18-29)9-11-22/h8-13,17,20H,4-7,14-16H2,1-3H3,(H,30,31,37).
What are the key properties of N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide?
N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide has a molecular weight of 500.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 58742545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).