4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid

C25H30N2O7 — CID 163225980

IUPAC4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid
SMILESCCOC1(OC)CC(C(=O)O)N(C)C1.O=CCNC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13NO3.C9H17NO4/c18-11-10-17-16(20)14-8-6-13(7-9-14)15(19)12-4-2-1-3-5-12;1-4-14-9(13-3)5-7(8(11)12)10(2)6-9/h1-9,11H,10H2,(H,17,20);7H,4-6H2,1-3H3,(H,11,12)
InChIKeyDLXPUQOXUFICMK-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.00
Rot. Bonds9

About 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid

4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 163225980) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid
PubChem CID163225980
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid
SMILESCCOC1(OC)CC(C(=O)O)N(C)C1.O=CCNC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H13NO3.C9H17NO4/c18-11-10-17-16(20)14-8-6-13(7-9-14)15(19)12-4-2-1-3-5-12;1-4-14-9(13-3)5-7(8(11)12)10(2)6-9/h1-9,11H,10H2,(H,17,20);7H,4-6H2,1-3H3,(H,11,12)
InChIKeyDLXPUQOXUFICMK-UHFFFAOYSA-N
XLogP2.00
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
CID 175438576
diphenylmethanone;propanal
CID 159329764
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
4-amino-N-(2-oxoethyl)benzamide
CID 54395026
N-(2-oxoethyl)-3-phenoxybenzamide
CID 100943832
4-benzoyl-N-(3-trimethoxysilylpropyl)benzamide
CID 58554755
N-[2-[(1,2,3-trimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)oxy]ethyl]benzamide
CID 25198708
N-ethylbenzamide
CID 160772566
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
(E)-5-benzamido-3-methoxycarbonylpent-3-enoic acid
CID 10356128
4-benzoyl-N-(2-methylbutyl)benzamide
CID 90855239
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid (CID 163225980) is 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid is CCOC1(OC)CC(C(=O)O)N(C)C1.O=CCNC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DLXPUQOXUFICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3.C9H17NO4/c18-11-10-17-16(20)14-8-6-13(7-9-14)15(19)12-4-2-1-3-5-12;1-4-14-9(13-3)5-7(8(11)12)10(2)6-9/h1-9,11H,10H2,(H,17,20);7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid?
4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 470.52 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163225980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).