2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide

C40H57N5O4 — CID 158455655

IUPAC2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide
SMILESCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1.CCONC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1
InChIInChI=1S/C21H31N3O2.C19H26N2O2/c1-5-26-23-19(25)16-11-12-18-17(13-16)22-20(21(2,3)4)24(18)14-15-9-7-6-8-10-15;1-19(2,3)18-20-15-11-14(17(22)23)9-10-16(15)21(18)12-13-7-5-4-6-8-13/h11-13,15H,5-10,14H2,1-4H3,(H,23,25);9-11,13H,4-8,12H2,1-3H3,(H,22,23)
InChIKeyHENOQKWSMWKJCS-UHFFFAOYSA-N
MW671.93 g/mol
LogP9.21
Rot. Bonds8

About 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide

2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide (PubChem CID 158455655) has the molecular formula C40H57N5O4 and a molecular weight of 671.93 g/mol. Its IUPAC name is 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide
PubChem CID158455655
Molecular FormulaC40H57N5O4
Molecular Weight671.93 g/mol
Exact Mass671.44
IUPAC Name2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide
SMILESCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1.CCONC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1
InChIInChI=1S/C21H31N3O2.C19H26N2O2/c1-5-26-23-19(25)16-11-12-18-17(13-16)22-20(21(2,3)4)24(18)14-15-9-7-6-8-10-15;1-19(2,3)18-20-15-11-14(17(22)23)9-10-16(15)21(18)12-13-7-5-4-6-8-13/h11-13,15H,5-10,14H2,1-4H3,(H,23,25);9-11,13H,4-8,12H2,1-3H3,(H,22,23)
InChIKeyHENOQKWSMWKJCS-UHFFFAOYSA-N
XLogP9.21
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.93
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide (CID 158455655) is 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide is CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1.CCONC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1.
What is the InChIKey of 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide?
The InChIKey is HENOQKWSMWKJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.C19H26N2O2/c1-5-26-23-19(25)16-11-12-18-17(13-16)22-20(21(2,3)4)24(18)14-15-9-7-6-8-10-15;1-19(2,3)18-20-15-11-14(17(22)23)9-10-16(15)21(18)12-13-7-5-4-6-8-13/h11-13,15H,5-10,14H2,1-4H3,(H,23,25);9-11,13H,4-8,12H2,1-3H3,(H,22,23).
What are the key properties of 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide?
2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide has a molecular weight of 671.93 g/mol, XLogP of 9.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carboxylic acid;2-tert-butyl-1-(cyclohexylmethyl)-N-ethoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 158455655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).