1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

C21H21N3O2 — CID 92512790

IUPAC1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C21H21N3O2/c25-19(15-7-2-1-3-8-15)12-13-20(26)24-14-6-11-18(24)21-22-16-9-4-5-10-17(16)23-21/h1-5,7-10,18H,6,11-14H2,(H,22,23)/t18-/m1/s1
InChIKeyQWGKFDNFZJTFRG-GOSISDBHSA-N
MW347.42 g/mol
LogP3.89
Rot. Bonds5

About 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 92512790) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID92512790
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C21H21N3O2/c25-19(15-7-2-1-3-8-15)12-13-20(26)24-14-6-11-18(24)21-22-16-9-4-5-10-17(16)23-21/h1-5,7-10,18H,6,11-14H2,(H,22,23)/t18-/m1/s1
InChIKeyQWGKFDNFZJTFRG-GOSISDBHSA-N
XLogP3.89
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
(3aR,7aR)-2-[3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124787208
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 40820976
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 51270059
N-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405874
N-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405873
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (CID 92512790) is 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is QWGKFDNFZJTFRG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-19(15-7-2-1-3-8-15)12-13-20(26)24-14-6-11-18(24)21-22-16-9-4-5-10-17(16)23-21/h1-5,7-10,18H,6,11-14H2,(H,22,23)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 347.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 92512790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).