(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide

C22H26N2O3 — CID 93331104

IUPAC(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCN(c3c(C)cccc3C)C2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-15-5-4-6-16(2)20(15)24-14-12-19(22(24)26)21(25)23-13-11-17-7-9-18(27-3)10-8-17/h4-10,19H,11-14H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyGLVWCLSKNZQRDP-IBGZPJMESA-N
MW366.46 g/mol
LogP3.02
Rot. Bonds6

About (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 93331104) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID93331104
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCN(c3c(C)cccc3C)C2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-15-5-4-6-16(2)20(15)24-14-12-19(22(24)26)21(25)23-13-11-17-7-9-18(27-3)10-8-17/h4-10,19H,11-14H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyGLVWCLSKNZQRDP-IBGZPJMESA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331110
(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93331629
(3R)-1-(4-fluorophenyl)-N-[2-(4-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 95056114
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079870
1-(4-ethylphenyl)-N-[2-(3-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 50797683
1-N-[2-(4-methoxyphenyl)ethyl]-4-N-(2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149171
N-[2-(4-methoxyphenyl)ethyl]-4-(2-methyl-6-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109567
1-(2-fluoro-5-methylphenyl)-2-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42853827
N-[2-(4-methoxyphenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713699
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
1-(4-fluorophenyl)-N-[2-(2-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 50797771
N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119262908

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide (CID 93331104) is (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CCN(c3c(C)cccc3C)C2=O)cc1.
What is the InChIKey of (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is GLVWCLSKNZQRDP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-5-4-6-16(2)20(15)24-14-12-19(22(24)26)21(25)23-13-11-17-7-9-18(27-3)10-8-17/h4-10,19H,11-14H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93331104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).