ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

C22H23N3O4 — CID 141489995

IUPACethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1(c2nc3ccccc3[nH]2)C(CC)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-4-16-19(26)25(14-10-12-15(28-3)13-11-14)22(16,21(27)29-5-2)20-23-17-8-6-7-9-18(17)24-20/h6-13,16H,4-5H2,1-3H3,(H,23,24)
InChIKeyOYOUDMSYPHJUIN-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (PubChem CID 141489995) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
PubChem CID141489995
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1(c2nc3ccccc3[nH]2)C(CC)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-4-16-19(26)25(14-10-12-15(28-3)13-11-14)22(16,21(27)29-5-2)20-23-17-8-6-7-9-18(17)24-20/h6-13,16H,4-5H2,1-3H3,(H,23,24)
InChIKeyOYOUDMSYPHJUIN-UHFFFAOYSA-N
XLogP3.40
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate
CID 141489997
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
CID 123281251
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-ethylimino-2,2-dimethylpyrrolidin-3-one
CID 123703047
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxypropyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 123153794
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91823091
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474431
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124848719
N-[2-[4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide
CID 123149479
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (CID 141489995) is ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is CCOC(=O)C1(c2nc3ccccc3[nH]2)C(CC)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is OYOUDMSYPHJUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-16-19(26)25(14-10-12-15(28-3)13-11-14)22(16,21(27)29-5-2)20-23-17-8-6-7-9-18(17)24-20/h6-13,16H,4-5H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 141489995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).