(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

C25H32N2O4 — CID 51405846

IUPAC(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1OCC
InChIInChI=1S/C25H32N2O4/c1-3-30-22-11-10-20(16-23(22)31-4-2)12-14-26-25(29)21-17-24(28)27(18-21)15-13-19-8-6-5-7-9-19/h5-11,16,21H,3-4,12-15,17-18H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyCNGRGVDFWNGVBP-NRFANRHFSA-N
MW424.54 g/mol
LogP3.23
Rot. Bonds11

About (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 51405846) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID51405846
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1OCC
InChIInChI=1S/C25H32N2O4/c1-3-30-22-11-10-20(16-23(22)31-4-2)12-14-26-25(29)21-17-24(28)27(18-21)15-13-19-8-6-5-7-9-19/h5-11,16,21H,3-4,12-15,17-18H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyCNGRGVDFWNGVBP-NRFANRHFSA-N
XLogP3.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 20968405
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55641792
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113184516
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42989525
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963
(3R)-N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51868854
N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052709
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 43033710
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 51405846) is (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is CCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1OCC.
What is the InChIKey of (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is CNGRGVDFWNGVBP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-30-22-11-10-20(16-23(22)31-4-2)12-14-26-25(29)21-17-24(28)27(18-21)15-13-19-8-6-5-7-9-19/h5-11,16,21H,3-4,12-15,17-18H2,1-2H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51405846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).