N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide

C26H27N3O3 — CID 3650843

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)ncn3-c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C26H27N3O3/c1-17-5-8-22(18(2)13-17)29-16-28-21-15-20(7-9-23(21)29)26(30)27-12-11-19-6-10-24(31-3)25(14-19)32-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,30)
InChIKeyRXMHECOAFUNQBJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.63
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide (PubChem CID 3650843) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide
PubChem CID3650843
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)ncn3-c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C26H27N3O3/c1-17-5-8-22(18(2)13-17)29-16-28-21-15-20(7-9-23(21)29)26(30)27-12-11-19-6-10-24(31-3)25(14-19)32-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,30)
InChIKeyRXMHECOAFUNQBJ-UHFFFAOYSA-N
XLogP4.63
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide (CID 3650843) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)ncn3-c2ccc(C)cc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide?
The InChIKey is RXMHECOAFUNQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-5-8-22(18(2)13-17)29-16-28-21-15-20(7-9-23(21)29)26(30)27-12-11-19-6-10-24(31-3)25(14-19)32-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 3650843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).