(5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one

C21H25ClN2O2 — CID 159217640

IUPAC(5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(C[C@@H]2CCC(=O)N2Cc2ccc(Cl)cc2)cc1N(C)C
InChIInChI=1S/C21H25ClN2O2/c1-23(2)19-13-16(6-10-20(19)26-3)12-18-9-11-21(25)24(18)14-15-4-7-17(22)8-5-15/h4-8,10,13,18H,9,11-12,14H2,1-3H3/t18-/m0/s1
InChIKeyKRGWOVSMESOMDH-SFHVURJKSA-N
MW372.90 g/mol
LogP4.15
Rot. Bonds6

About (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one

(5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one (PubChem CID 159217640) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one
PubChem CID159217640
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name(5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(C[C@@H]2CCC(=O)N2Cc2ccc(Cl)cc2)cc1N(C)C
InChIInChI=1S/C21H25ClN2O2/c1-23(2)19-13-16(6-10-20(19)26-3)12-18-9-11-21(25)24(18)14-15-4-7-17(22)8-5-15/h4-8,10,13,18H,9,11-12,14H2,1-3H3/t18-/m0/s1
InChIKeyKRGWOVSMESOMDH-SFHVURJKSA-N
XLogP4.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one (CID 159217640) is (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one is COc1ccc(C[C@@H]2CCC(=O)N2Cc2ccc(Cl)cc2)cc1N(C)C.
What is the InChIKey of (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one?
The InChIKey is KRGWOVSMESOMDH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-23(2)19-13-16(6-10-20(19)26-3)12-18-9-11-21(25)24(18)14-15-4-7-17(22)8-5-15/h4-8,10,13,18H,9,11-12,14H2,1-3H3/t18-/m0/s1.
What are the key properties of (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one?
(5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one has a molecular weight of 372.90 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 159217640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).