[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C25H21N3O5 — CID 23831563

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)NCc4ccc5c(c4)OCO5)cc3[nH]2)cc1
InChIInChI=1S/C25H21N3O5/c1-15-2-5-17(6-3-15)24-27-19-8-7-18(11-20(19)28-24)25(30)31-13-23(29)26-12-16-4-9-21-22(10-16)33-14-32-21/h2-11H,12-14H2,1H3,(H,26,29)(H,27,28)
InChIKeyNCWNLZBPGCPLTQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.74
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23831563) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23831563
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)NCc4ccc5c(c4)OCO5)cc3[nH]2)cc1
InChIInChI=1S/C25H21N3O5/c1-15-2-5-17(6-3-15)24-27-19-8-7-18(11-20(19)28-24)25(30)31-13-23(29)26-12-16-4-9-21-22(10-16)33-14-32-21/h2-11H,12-14H2,1H3,(H,26,29)(H,27,28)
InChIKeyNCWNLZBPGCPLTQ-UHFFFAOYSA-N
XLogP3.74
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate 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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887674
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775958
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064634
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 74246041
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23831563) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)NCc4ccc5c(c4)OCO5)cc3[nH]2)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is NCWNLZBPGCPLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15-2-5-17(6-3-15)24-27-19-8-7-18(11-20(19)28-24)25(30)31-13-23(29)26-12-16-4-9-21-22(10-16)33-14-32-21/h2-11H,12-14H2,1H3,(H,26,29)(H,27,28).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23831563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).