3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate

C22H26N2O4 — CID 4949518

IUPAC3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
SMILESCCNC(=O)c1ccccc1NC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-2-23-22(27)18-12-6-7-13-19(18)24-20(25)14-15-21(26)28-16-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13H,2,8,11,14-16H2,1H3,(H,23,27)(H,24,25)
InChIKeyCDTGBBWATJZJFI-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.33
Rot. Bonds10

About 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate

3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate (PubChem CID 4949518) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
PubChem CID4949518
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
SMILESCCNC(=O)c1ccccc1NC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-2-23-22(27)18-12-6-7-13-19(18)24-20(25)14-15-21(26)28-16-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13H,2,8,11,14-16H2,1H3,(H,23,27)(H,24,25)
InChIKeyCDTGBBWATJZJFI-UHFFFAOYSA-N
XLogP3.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 17339136
3-phenylpropyl 5-oxo-5-[2-(propylcarbamoyl)anilino]pentanoate
CID 4923911
3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
CID 4923883
2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate
CID 4946844
3-phenylpropyl 4-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17186834
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
N-(2-methoxyethyl)-2-(3-phenylpropanoylamino)benzamide
CID 2206654
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
2-methoxyethyl 4-[2-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17339119
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate (CID 4949518) is 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate is CCNC(=O)c1ccccc1NC(=O)CCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate?
The InChIKey is CDTGBBWATJZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-2-23-22(27)18-12-6-7-13-19(18)24-20(25)14-15-21(26)28-16-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13H,2,8,11,14-16H2,1H3,(H,23,27)(H,24,25).
What are the key properties of 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate?
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate has a molecular weight of 382.46 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 4949518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).