N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide

C26H38N4O3 — CID 58742554

IUPACN-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide
SMILESCOCCCn1c(NC(=O)C2CCCCC2)nc2cc(N(C)C(=O)CC3CCCC3)ccc21
InChIInChI=1S/C26H38N4O3/c1-29(24(31)17-19-9-6-7-10-19)21-13-14-23-22(18-21)27-26(30(23)15-8-16-33-2)28-25(32)20-11-4-3-5-12-20/h13-14,18-20H,3-12,15-17H2,1-2H3,(H,27,28,32)
InChIKeyPMKFYUKDKZRPLU-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.13
Rot. Bonds9

About N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide

N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide (PubChem CID 58742554) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide
PubChem CID58742554
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC NameN-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide
SMILESCOCCCn1c(NC(=O)C2CCCCC2)nc2cc(N(C)C(=O)CC3CCCC3)ccc21
InChIInChI=1S/C26H38N4O3/c1-29(24(31)17-19-9-6-7-10-19)21-13-14-23-22(18-21)27-26(30(23)15-8-16-33-2)28-25(32)20-11-4-3-5-12-20/h13-14,18-20H,3-12,15-17H2,1-2H3,(H,27,28,32)
InChIKeyPMKFYUKDKZRPLU-UHFFFAOYSA-N
XLogP5.13
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58743010
3-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58742504
4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide
CID 58742731
N-[1-(3-amino-3-oxopropyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]cyclopentene-1-carboxamide
CID 58742723
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-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-3-(hydroxymethyl)benzamide
CID 58742704
N-[1-[2-[acetyl(methyl)amino]ethyl]-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742545
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide
CID 71259313
N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-4-[(3-oxopiperazin-1-yl)methyl]benzamide
CID 58742675
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]pyridine-4-carboxamide
CID 44588740
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-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide (CID 58742554) is N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide is COCCCn1c(NC(=O)C2CCCCC2)nc2cc(N(C)C(=O)CC3CCCC3)ccc21.
What is the InChIKey of N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide?
The InChIKey is PMKFYUKDKZRPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-29(24(31)17-19-9-6-7-10-19)21-13-14-23-22(18-21)27-26(30(23)15-8-16-33-2)28-25(32)20-11-4-3-5-12-20/h13-14,18-20H,3-12,15-17H2,1-2H3,(H,27,28,32).
What are the key properties of N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide?
N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide has a molecular weight of 454.62 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 58742554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).