(2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide

C21H22Cl2N4O — CID 96997357

IUPAC(2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCn1c(CNC(=O)N2CCC[C@H]2c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H22Cl2N4O/c1-2-26-19-7-4-3-6-17(19)25-20(26)13-24-21(28)27-11-5-8-18(27)14-9-10-15(22)16(23)12-14/h3-4,6-7,9-10,12,18H,2,5,8,11,13H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyVSOBFTHJDVQKAG-SFHVURJKSA-N
MW417.34 g/mol
LogP5.41
Rot. Bonds4

About (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide

(2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 96997357) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID96997357
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCn1c(CNC(=O)N2CCC[C@H]2c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H22Cl2N4O/c1-2-26-19-7-4-3-6-17(19)25-20(26)13-24-21(28)27-11-5-8-18(27)14-9-10-15(22)16(23)12-14/h3-4,6-7,9-10,12,18H,2,5,8,11,13H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyVSOBFTHJDVQKAG-SFHVURJKSA-N
XLogP5.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1-ethylbenzimidazol-2-yl)-N-(furan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 95310410
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N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969775
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
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N-[(1-ethylbenzimidazol-2-yl)methyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 71684963
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
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4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021330
2-(2,6-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]acetamide
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3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
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1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide (CID 96997357) is (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide is CCn1c(CNC(=O)N2CCC[C@H]2c2ccc(Cl)c(Cl)c2)nc2ccccc21.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is VSOBFTHJDVQKAG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c1-2-26-19-7-4-3-6-17(19)25-20(26)13-24-21(28)27-11-5-8-18(27)14-9-10-15(22)16(23)12-14/h3-4,6-7,9-10,12,18H,2,5,8,11,13H2,1H3,(H,24,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide?
(2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 417.34 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 96997357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).