(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

C21H21N3O4 — CID 23971813

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OCC(=O)N4CCCC4)cc3[nH]2)cc1
InChIInChI=1S/C21H21N3O4/c1-27-16-7-4-14(5-8-16)20-22-17-9-6-15(12-18(17)23-20)21(26)28-13-19(25)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,23)
InChIKeySQKWOJSGUGEJBK-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.02
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23971813) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23971813
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OCC(=O)N4CCCC4)cc3[nH]2)cc1
InChIInChI=1S/C21H21N3O4/c1-27-16-7-4-14(5-8-16)20-22-17-9-6-15(12-18(17)23-20)21(26)28-13-19(25)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,23)
InChIKeySQKWOJSGUGEJBK-UHFFFAOYSA-N
XLogP3.02
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
(2-oxo-2-pyridin-4-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831665
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23943754
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10113332
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23915587
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943709
[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744460
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943546
[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744569

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 23971813) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OCC(=O)N4CCCC4)cc3[nH]2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is SQKWOJSGUGEJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-16-7-4-14(5-8-16)20-22-17-9-6-15(12-18(17)23-20)21(26)28-13-19(25)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,23).
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23971813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).