3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate

C21H25NO3 — CID 4934286

IUPAC3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-16-13-17(2)15-19(14-16)22-20(23)10-11-21(24)25-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-15H,6,9-12H2,1-2H3,(H,22,23)
InChIKeyAHALCGAEYLANKK-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.20
Rot. Bonds8

About 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate

3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate (PubChem CID 4934286) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
PubChem CID4934286
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-16-13-17(2)15-19(14-16)22-20(23)10-11-21(24)25-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-15H,6,9-12H2,1-2H3,(H,22,23)
InChIKeyAHALCGAEYLANKK-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
CID 54781442
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4934382
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 28639431

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate (CID 4934286) is 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate is Cc1cc(C)cc(NC(=O)CCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate?
The InChIKey is AHALCGAEYLANKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16-13-17(2)15-19(14-16)22-20(23)10-11-21(24)25-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-15H,6,9-12H2,1-2H3,(H,22,23).
What are the key properties of 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate?
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate has a molecular weight of 339.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate is sourced from PubChem (CID 4934286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).