[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate

C26H25ClN2O4 — CID 42969092

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCC(OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H25ClN2O4/c1-18(25(31)29-23-11-6-5-10-22(23)19-8-3-2-4-9-19)33-24(30)12-7-17-28-26(32)20-13-15-21(27)16-14-20/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyKEZDRRBQAMCKHF-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.09
Rot. Bonds9

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 42969092) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID42969092
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCC(OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H25ClN2O4/c1-18(25(31)29-23-11-6-5-10-22(23)19-8-3-2-4-9-19)33-24(30)12-7-17-28-26(32)20-13-15-21(27)16-14-20/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyKEZDRRBQAMCKHF-UHFFFAOYSA-N
XLogP5.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate with MolForge

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(carbamoylamino)propanoate
CID 8641965
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878949
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-benzamidobutanoate
CID 46819587
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 42968519
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 42969052
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-chlorophenoxy)acetate
CID 7847274
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654468
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316754

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 42969092) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate is CC(OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is KEZDRRBQAMCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-18(25(31)29-23-11-6-5-10-22(23)19-8-3-2-4-9-19)33-24(30)12-7-17-28-26(32)20-13-15-21(27)16-14-20/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,28,32)(H,29,31).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 464.95 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 42969092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).