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

C27H35N3O3 — CID 44561005

IUPAC2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCOCC2)cc1
InChIInChI=1S/C27H35N3O3/c1-4-29(5-2)27(31)22-9-12-25-24(18-22)28-26(30(25)19-21-13-15-32-16-14-21)17-20-7-10-23(11-8-20)33-6-3/h7-12,18,21H,4-6,13-17,19H2,1-3H3
InChIKeyJGHRNJBYOYKUKA-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.93
Rot. Bonds9

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

2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 44561005) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
PubChem CID44561005
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCOCC2)cc1
InChIInChI=1S/C27H35N3O3/c1-4-29(5-2)27(31)22-9-12-25-24(18-22)28-26(30(25)19-21-13-15-32-16-14-21)17-20-7-10-23(11-8-20)33-6-3/h7-12,18,21H,4-6,13-17,19H2,1-3H3
InChIKeyJGHRNJBYOYKUKA-UHFFFAOYSA-N
XLogP4.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide (CID 44561005) is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCOCC2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is JGHRNJBYOYKUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-29(5-2)27(31)22-9-12-25-24(18-22)28-26(30(25)19-21-13-15-32-16-14-21)17-20-7-10-23(11-8-20)33-6-3/h7-12,18,21H,4-6,13-17,19H2,1-3H3.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 44561005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).