N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide

C23H26N2O4 — CID 55600017

IUPACN-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C23H26N2O4/c1-4-12-24(15-17-8-6-5-7-9-17)23(27)18-13-22(26)25(16-18)19-10-11-20(28-2)21(14-19)29-3/h4-11,14,18H,1,12-13,15-16H2,2-3H3
InChIKeyIRJPVEPUOQXRJJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.27
Rot. Bonds8

About N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide

N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 55600017) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID55600017
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C23H26N2O4/c1-4-12-24(15-17-8-6-5-7-9-17)23(27)18-13-22(26)25(16-18)19-10-11-20(28-2)21(14-19)29-3/h4-11,14,18H,1,12-13,15-16H2,2-3H3
InChIKeyIRJPVEPUOQXRJJ-UHFFFAOYSA-N
XLogP3.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-ethylamino]propanoic acid
CID 119191735
(3R)-1-(4-methoxyphenyl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 39992942
N-[[4-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55572896
methyl 3-[4-[benzyl(ethyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189282
1-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46569608
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3,4-dimethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55573840
(3R)-1-(4-acetamidophenyl)-5-oxo-N,N-bis(prop-2-enyl)pyrrolidine-3-carboxamide
CID 42560602
1-(4-acetylphenyl)-N-benzyl-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113188899
N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120648260
methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 55547764
1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
CID 7552374

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide (CID 55600017) is N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide is C=CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is IRJPVEPUOQXRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-12-24(15-17-8-6-5-7-9-17)23(27)18-13-22(26)25(16-18)19-10-11-20(28-2)21(14-19)29-3/h4-11,14,18H,1,12-13,15-16H2,2-3H3.
What are the key properties of N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 55600017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).