3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate

C20H23NO4 — CID 4934277

IUPAC3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-24-18-11-9-17(10-12-18)21-19(22)13-14-20(23)25-15-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,21,22)
InChIKeyNRERJJPFUAJDPO-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.59
Rot. Bonds9

About 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate

3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate (PubChem CID 4934277) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
PubChem CID4934277
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-24-18-11-9-17(10-12-18)21-19(22)13-14-20(23)25-15-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,21,22)
InChIKeyNRERJJPFUAJDPO-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934472
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl N-(4-methoxyphenyl)carbamate
CID 102129676
2-phenylethyl 4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-4-oxobutanoate
CID 4946640
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate
CID 4934226
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate (CID 4934277) is 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate is COc1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate?
The InChIKey is NRERJJPFUAJDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-24-18-11-9-17(10-12-18)21-19(22)13-14-20(23)25-15-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,21,22).
What are the key properties of 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate?
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate has a molecular weight of 341.41 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 4934277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).