N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide

C26H31N5O3 — CID 44588794

IUPACN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIInChI=1S/C26H31N5O3/c1-17-8-10-18(11-9-17)24(33)29-26-28-21-16-20(12-13-22(21)31(26)15-14-23(27)32)30(2)25(34)19-6-4-3-5-7-19/h8-13,16,19H,3-7,14-15H2,1-2H3,(H2,27,32)(H,28,29,33)
InChIKeyBIMDLYKTGNEGNE-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.02
Rot. Bonds7

About N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide

N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide (PubChem CID 44588794) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
PubChem CID44588794
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIInChI=1S/C26H31N5O3/c1-17-8-10-18(11-9-17)24(33)29-26-28-21-16-20(12-13-22(21)31(26)15-14-23(27)32)30(2)25(34)19-6-4-3-5-7-19/h8-13,16,19H,3-7,14-15H2,1-2H3,(H2,27,32)(H,28,29,33)
InChIKeyBIMDLYKTGNEGNE-UHFFFAOYSA-N
XLogP4.02
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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]-1,2-oxazole-5-carboxamide
CID 44588719
N-[1-(3-amino-3-oxopropyl)-5-[cyclopentanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742868
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
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide
CID 44588947
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)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 58742931
N-[1-(3-amino-3-oxopropyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]cyclopentene-1-carboxamide
CID 58742723
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
CID 44589016
N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide
CID 58742866
N-[1-(3-amino-3-oxopropyl)-5-[[cyclohexyl(hydroxy)amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide
CID 58742769

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide (CID 44588794) is N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide?
The InChIKey is BIMDLYKTGNEGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17-8-10-18(11-9-17)24(33)29-26-28-21-16-20(12-13-22(21)31(26)15-14-23(27)32)30(2)25(34)19-6-4-3-5-7-19/h8-13,16,19H,3-7,14-15H2,1-2H3,(H2,27,32)(H,28,29,33).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide has a molecular weight of 461.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 44588794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).