N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide

C28H35N3O2 — CID 22181387

IUPACN-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C28H35N3O2/c1-3-33-24-14-11-20(12-15-24)17-27-29-25-18-22(13-16-26(25)31(27)19-21-9-10-21)28(32)30(2)23-7-5-4-6-8-23/h11-16,18,21,23H,3-10,17,19H2,1-2H3
InChIKeyWCXIQMXHYGYQBH-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.84
Rot. Bonds8

About N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide

N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide (PubChem CID 22181387) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide
PubChem CID22181387
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC NameN-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C28H35N3O2/c1-3-33-24-14-11-20(12-15-24)17-27-29-25-18-22(13-16-26(25)31(27)19-21-9-10-21)28(32)30(2)23-7-5-4-6-8-23/h11-16,18,21,23H,3-10,17,19H2,1-2H3
InChIKeyWCXIQMXHYGYQBH-UHFFFAOYSA-N
XLogP5.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide (CID 22181387) is N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CC2CC2)cc1.
What is the InChIKey of N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide?
The InChIKey is WCXIQMXHYGYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-3-33-24-14-11-20(12-15-24)17-27-29-25-18-22(13-16-26(25)31(27)19-21-9-10-21)28(32)30(2)23-7-5-4-6-8-23/h11-16,18,21,23H,3-10,17,19H2,1-2H3.
What are the key properties of N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide?
N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide has a molecular weight of 445.61 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 22181387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).