1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone

C21H23N3O3 — CID 40920690

IUPAC1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c(OC)c1
InChIInChI=1S/C21H23N3O3/c1-26-15-10-9-14(19(13-15)27-2)12-20(25)24-11-5-8-18(24)21-22-16-6-3-4-7-17(16)23-21/h3-4,6-7,9-10,13,18H,5,8,11-12H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyOFABTWJMJQVGFS-GOSISDBHSA-N
MW365.43 g/mol
LogP3.49
Rot. Bonds5

About 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone

1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone (PubChem CID 40920690) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
PubChem CID40920690
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c(OC)c1
InChIInChI=1S/C21H23N3O3/c1-26-15-10-9-14(19(13-15)27-2)12-20(25)24-11-5-8-18(24)21-22-16-6-3-4-7-17(16)23-21/h3-4,6-7,9-10,13,18H,5,8,11-12H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyOFABTWJMJQVGFS-GOSISDBHSA-N
XLogP3.49
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 56812244
2-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 3231348
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 134061764
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
(2R)-2-(1H-benzimidazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 129366444
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 25389944
6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 124879638
6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 124879639
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone (CID 40920690) is 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c(OC)c1.
What is the InChIKey of 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is OFABTWJMJQVGFS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-26-15-10-9-14(19(13-15)27-2)12-20(25)24-11-5-8-18(24)21-22-16-6-3-4-7-17(16)23-21/h3-4,6-7,9-10,13,18H,5,8,11-12H2,1-2H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone?
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 365.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 40920690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).