1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide

C28H37N3O2 — CID 44561533

IUPAC1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCCC2)cc1
InChIInChI=1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3
InChIKeyWRVZBXHTUOPQJS-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.09
Rot. Bonds9

About 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide

1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide (PubChem CID 44561533) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
PubChem CID44561533
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCCC2)cc1
InChIInChI=1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3
InChIKeyWRVZBXHTUOPQJS-UHFFFAOYSA-N
XLogP6.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide (CID 44561533) is 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCCC2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide?
The InChIKey is WRVZBXHTUOPQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3.
What are the key properties of 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide?
1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 44561533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).