(4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one

C16H17Cl2N3O — CID 40634361

IUPAC(4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@@H](c2nc3ccccc3n2C[C@H]2CC2(Cl)Cl)CC1=O
InChIInChI=1S/C16H17Cl2N3O/c1-20-8-10(6-14(20)22)15-19-12-4-2-3-5-13(12)21(15)9-11-7-16(11,17)18/h2-5,10-11H,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyOSNYFNSKXQCIQW-WDEREUQCSA-N
MW338.24 g/mol
LogP3.18
Rot. Bonds3

About (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one

(4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one (PubChem CID 40634361) has the molecular formula C16H17Cl2N3O and a molecular weight of 338.24 g/mol. Its IUPAC name is (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
PubChem CID40634361
Molecular FormulaC16H17Cl2N3O
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name(4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@@H](c2nc3ccccc3n2C[C@H]2CC2(Cl)Cl)CC1=O
InChIInChI=1S/C16H17Cl2N3O/c1-20-8-10(6-14(20)22)15-19-12-4-2-3-5-13(12)21(15)9-11-7-16(11,17)18/h2-5,10-11H,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyOSNYFNSKXQCIQW-WDEREUQCSA-N
XLogP3.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40688721
(4R)-1-methyl-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40500172
(4R)-1-methyl-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40634253
(4S)-1-methyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 39115849
4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002259
4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 17002249
(4R)-1-methyl-4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40634337
(4R)-4-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 25345248
(4R)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 40841199
4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002299
2-[2-(1-methyl-5-oxopyrrolidin-3-yl)benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 17002346
4-(1-benzylbenzimidazol-2-yl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005702

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one (CID 40634361) is (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one is CN1C[C@@H](c2nc3ccccc3n2C[C@H]2CC2(Cl)Cl)CC1=O.
What is the InChIKey of (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one?
The InChIKey is OSNYFNSKXQCIQW-WDEREUQCSA-N. The full InChI is InChI=1S/C16H17Cl2N3O/c1-20-8-10(6-14(20)22)15-19-12-4-2-3-5-13(12)21(15)9-11-7-16(11,17)18/h2-5,10-11H,6-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one?
(4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one has a molecular weight of 338.24 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 40634361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).