2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide

C28H32N4O3 — CID 59083118

IUPAC2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide
SMILESC=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(C)=O)C1CCCCC1
InChIInChI=1S/C28H32N4O3/c1-3-17-31(23-12-8-5-9-13-23)27(35)22-14-15-25-24(19-22)29-28(32(25)18-16-20(2)33)30-26(34)21-10-6-4-7-11-21/h3-4,6-7,10-11,14-15,19,23H,1,5,8-9,12-13,16-18H2,2H3,(H,29,30,34)
InChIKeyUKQBRCHIQBDAFY-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.23
Rot. Bonds9

About 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide

2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide (PubChem CID 59083118) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide
PubChem CID59083118
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide
SMILESC=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(C)=O)C1CCCCC1
InChIInChI=1S/C28H32N4O3/c1-3-17-31(23-12-8-5-9-13-23)27(35)22-14-15-25-24(19-22)29-28(32(25)18-16-20(2)33)30-26(34)21-10-6-4-7-11-21/h3-4,6-7,10-11,14-15,19,23H,1,5,8-9,12-13,16-18H2,2H3,(H,29,30,34)
InChIKeyUKQBRCHIQBDAFY-UHFFFAOYSA-N
XLogP5.23
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorobenzoyl)amino]-N-cyclohexyl-N-methyl-1-(3-oxobutyl)benzimidazole-5-carboxamide
CID 59083099
[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium
CID 59083093
N-cyclohexyl-2-[(3,4-dimethylbenzoyl)amino]-N-methyl-1-(3-oxopropyl)benzimidazole-5-carboxamide
CID 142243763
4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene
CID 174476872
6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoic acid
CID 10117609
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
CID 44588918
3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide
CID 58742518
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid
CID 159567057
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794
N-[1-(3-amino-3-oxopropyl)-5-[[cyclohexyl(hydroxy)amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide
CID 58742769
N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-4-ethenylbenzamide
CID 58742952
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]pyridine-4-carboxamide
CID 44588740

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide?
The IUPAC name of 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide (CID 59083118) is 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide is C=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(C)=O)C1CCCCC1.
What is the InChIKey of 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide?
The InChIKey is UKQBRCHIQBDAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-17-31(23-12-8-5-9-13-23)27(35)22-14-15-25-24(19-22)29-28(32(25)18-16-20(2)33)30-26(34)21-10-6-4-7-11-21/h3-4,6-7,10-11,14-15,19,23H,1,5,8-9,12-13,16-18H2,2H3,(H,29,30,34).
What are the key properties of 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide?
2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide is sourced from PubChem (CID 59083118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).