ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate

C19H20N2O3 — CID 57015702

IUPACethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1c2ccccc2NC1Cc1ccccc1
InChIInChI=1S/C19H20N2O3/c1-2-24-19(23)13-18(22)21-16-11-7-6-10-15(16)20-17(21)12-14-8-4-3-5-9-14/h3-11,17,20H,2,12-13H2,1H3
InChIKeyMBGQORLJHWUMQL-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.97
Rot. Bonds5

About ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate

ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate (PubChem CID 57015702) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate
PubChem CID57015702
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1c2ccccc2NC1Cc1ccccc1
InChIInChI=1S/C19H20N2O3/c1-2-24-19(23)13-18(22)21-16-11-7-6-10-15(16)20-17(21)12-14-8-4-3-5-9-14/h3-11,17,20H,2,12-13H2,1H3
InChIKeyMBGQORLJHWUMQL-UHFFFAOYSA-N
XLogP2.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate 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-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(2-methylphenyl)acetamide
CID 664058
(R)-1-ethyl-3-(3-(methylamino)-1-phenylpropyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067641
(R)-1-isopropyl-3-(3-(methylamino)-1-phenylpropyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067645
(S)-1-(3-(methylamino)-1-phenylpropyl)-3-propyl-1H-benzo[d]imidazol-2(3H)-one
CID 16067646
(R)-1-(3-(methylamino)-1-phenylpropyl)-3-propyl-1H-benzo[d]imidazol-2(3H)-one
CID 16067647
(R)-1-methyl-3-(3-(methylamino)-1-phenylpropyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067731
ethyl 3-benzyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate
CID 1484086
ethyl 3-(4-methylbenzyl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate
CID 1484087
ethyl 3-(3-methylbenzyl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate
CID 1484091
2-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(3-methylphenyl)acetamide
CID 941856
N-[4-(3-ethoxypropanoylamino)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57509916
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-(2-phenylethyl)benzimidazole-1-carboxamide
CID 10835243

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate (CID 57015702) is ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate is CCOC(=O)CC(=O)N1c2ccccc2NC1Cc1ccccc1.
What is the InChIKey of ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate?
The InChIKey is MBGQORLJHWUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-2-24-19(23)13-18(22)21-16-11-7-6-10-15(16)20-17(21)12-14-8-4-3-5-9-14/h3-11,17,20H,2,12-13H2,1H3.
What are the key properties of ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate?
ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate has a molecular weight of 324.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-oxopropanoate is sourced from PubChem (CID 57015702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).