2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide

C26H35N3O2 — CID 22181304

IUPAC2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
InChIKeyRLLSCGRLMPJHDQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.55
Rot. Bonds10

About 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide (PubChem CID 22181304) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide
PubChem CID22181304
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
InChIKeyRLLSCGRLMPJHDQ-UHFFFAOYSA-N
XLogP5.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide (CID 22181304) is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The InChIKey is RLLSCGRLMPJHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 22181304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).