2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide

C24H21N3O3 — CID 101126103

IUPAC2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide
SMILESCCNC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)n(Cc3ccccc3)c2c1
InChIInChI=1S/C24H21N3O3/c1-2-25-24(28)18-8-10-19-20(12-18)27(14-16-6-4-3-5-7-16)23(26-19)17-9-11-21-22(13-17)30-15-29-21/h3-13H,2,14-15H2,1H3,(H,25,28)
InChIKeyKKKCKMVZTOSBJT-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.23
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide

2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide (PubChem CID 101126103) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide
PubChem CID101126103
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide
SMILESCCNC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)n(Cc3ccccc3)c2c1
InChIInChI=1S/C24H21N3O3/c1-2-25-24(28)18-8-10-19-20(12-18)27(14-16-6-4-3-5-7-16)23(26-19)17-9-11-21-22(13-17)30-15-29-21/h3-13H,2,14-15H2,1H3,(H,25,28)
InChIKeyKKKCKMVZTOSBJT-UHFFFAOYSA-N
XLogP4.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-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

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide
CID 18681073
3-benzyl-N-(2-morpholin-4-ylethyl)-2-phenylbenzimidazole-5-carboxamide
CID 141496217
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
3-(1-benzylbenzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 90040181
N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
CID 18680864
3-benzyl-N-(1-morpholin-2-ylethyl)-2-phenylbenzimidazole-5-carboxamide
CID 175083159
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42928503
3-[2-(1,3-benzodioxol-5-yl)benzimidazol-1-yl]propan-1-ol
CID 82149522
2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265248
2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
CID 94748671
ethyl 2-[2-(1,3-benzodioxol-5-yl)-4,5-diphenylimidazol-1-yl]acetate
CID 3271634

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide (CID 101126103) is 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide is CCNC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)n(Cc3ccccc3)c2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide?
The InChIKey is KKKCKMVZTOSBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-2-25-24(28)18-8-10-19-20(12-18)27(14-16-6-4-3-5-7-16)23(26-19)17-9-11-21-22(13-17)30-15-29-21/h3-13H,2,14-15H2,1H3,(H,25,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide?
2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 101126103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).