N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine

C40H60N6O — CID 159730971

IUPACN-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
SMILESCC(=O)N(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1.CNc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1
InChIInChI=1S/C21H31N3O.C19H29N3/c1-15(25)23(5)17-11-12-19-18(13-17)22-20(21(2,3)4)24(19)14-16-9-7-6-8-10-16;1-19(2,3)18-21-16-12-15(20-4)10-11-17(16)22(18)13-14-8-6-5-7-9-14/h11-13,16H,6-10,14H2,1-5H3;10-12,14,20H,5-9,13H2,1-4H3
InChIKeyNBFPWASTUCWMMR-UHFFFAOYSA-N
MW640.96 g/mol
LogP9.85
Rot. Bonds6

About N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine

N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine (PubChem CID 159730971) has the molecular formula C40H60N6O and a molecular weight of 640.96 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
PubChem CID159730971
Molecular FormulaC40H60N6O
Molecular Weight640.96 g/mol
Exact Mass640.48
IUPAC NameN-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
SMILESCC(=O)N(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1.CNc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1
InChIInChI=1S/C21H31N3O.C19H29N3/c1-15(25)23(5)17-11-12-19-18(13-17)22-20(21(2,3)4)24(19)14-16-9-7-6-8-10-16;1-19(2,3)18-21-16-12-15(20-4)10-11-17(16)22(18)13-14-8-6-5-7-9-14/h11-13,16H,6-10,14H2,1-5H3;10-12,14,20H,5-9,13H2,1-4H3
InChIKeyNBFPWASTUCWMMR-UHFFFAOYSA-N
XLogP9.85
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.96
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
CID 159468711
N-[2-tert-butyl-1-(cyclooctylmethyl)benzimidazol-5-yl]acetamide;molecular hydrogen
CID 143022132
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
CID 158973153
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
2-tert-butyl-1-(cycloheptylmethyl)-N,N-diethylbenzimidazole-5-carboxamide
CID 142973031
3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 159700775
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-bromo-N-[4-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 160927804
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 11166194
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 11178925
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine?
The IUPAC name of N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine (CID 159730971) is N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine.
What is the SMILES notation for N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine?
The canonical SMILES for N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine is CC(=O)N(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1.CNc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1.
What is the InChIKey of N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine?
The InChIKey is NBFPWASTUCWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.C19H29N3/c1-15(25)23(5)17-11-12-19-18(13-17)22-20(21(2,3)4)24(19)14-16-9-7-6-8-10-16;1-19(2,3)18-21-16-12-15(20-4)10-11-17(16)22(18)13-14-8-6-5-7-9-14/h11-13,16H,6-10,14H2,1-5H3;10-12,14,20H,5-9,13H2,1-4H3.
What are the key properties of N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine?
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine has a molecular weight of 640.96 g/mol, XLogP of 9.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine is sourced from PubChem (CID 159730971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).