ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate

C21H21N3O3 — CID 141489997

IUPACethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate
SMILESCCOC(=O)C1(c2nc3ccccc3[nH]2)C(CC)C(=O)N1c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-3-15-18(25)24(14-10-6-5-7-11-14)21(15,20(26)27-4-2)19-22-16-12-8-9-13-17(16)23-19/h5-13,15H,3-4H2,1-2H3,(H,22,23)
InChIKeyMARCMNIOMAIHQM-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.39
Rot. Bonds5

About ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate

ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate (PubChem CID 141489997) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate
PubChem CID141489997
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Nameethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate
SMILESCCOC(=O)C1(c2nc3ccccc3[nH]2)C(CC)C(=O)N1c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-3-15-18(25)24(14-10-6-5-7-11-14)21(15,20(26)27-4-2)19-22-16-12-8-9-13-17(16)23-19/h5-13,15H,3-4H2,1-2H3,(H,22,23)
InChIKeyMARCMNIOMAIHQM-UHFFFAOYSA-N
XLogP3.39
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate 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 ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate?
The IUPAC name of ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate (CID 141489997) is ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate?
The canonical SMILES for ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate is CCOC(=O)C1(c2nc3ccccc3[nH]2)C(CC)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate?
The InChIKey is MARCMNIOMAIHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-15-18(25)24(14-10-6-5-7-11-14)21(15,20(26)27-4-2)19-22-16-12-8-9-13-17(16)23-19/h5-13,15H,3-4H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate?
ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate is sourced from PubChem (CID 141489997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).