N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide

C24H28N2O3 — CID 110625844

IUPACN-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)N2CCCC2C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C24H28N2O3/c1-17-10-11-20(15-18(17)2)22(27)12-13-23(28)26-14-6-9-21(26)24(29)25-16-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,21H,6,9,12-14,16H2,1-2H3,(H,25,29)
InChIKeyTVEDAFAWVKUXRM-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.57
Rot. Bonds7

About N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide

N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide (PubChem CID 110625844) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
PubChem CID110625844
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)N2CCCC2C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C24H28N2O3/c1-17-10-11-20(15-18(17)2)22(27)12-13-23(28)26-14-6-9-21(26)24(29)25-16-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,21H,6,9,12-14,16H2,1-2H3,(H,25,29)
InChIKeyTVEDAFAWVKUXRM-UHFFFAOYSA-N
XLogP3.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110305940
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
N-benzyl-1-[4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110625873
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
N-benzyl-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 110625854
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
(2R)-2-N-benzyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 1441944

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide (CID 110625844) is N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)CCC(=O)N2CCCC2C(=O)NCc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is TVEDAFAWVKUXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-17-10-11-20(15-18(17)2)22(27)12-13-23(28)26-14-6-9-21(26)24(29)25-16-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,21H,6,9,12-14,16H2,1-2H3,(H,25,29).
What are the key properties of N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110625844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).