[1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate

C30H34N2O5 — CID 142769815

IUPAC[1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(CCC)C(C(=O)Nc2ccccc2)C(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C30H34N2O5/c1-3-5-10-21-13-15-22(16-14-21)30(36)37-26(9-4-2)27(28(34)31-23-11-7-6-8-12-23)29(35)32-24-17-19-25(33)20-18-24/h6-8,11-20,26-27,33H,3-5,9-10H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyPEQUTNNHSMGGLL-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.95
Rot. Bonds12

About [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate

[1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate (PubChem CID 142769815) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate.

Molecular Properties

Compound Name[1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate
PubChem CID142769815
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name[1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(CCC)C(C(=O)Nc2ccccc2)C(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C30H34N2O5/c1-3-5-10-21-13-15-22(16-14-21)30(36)37-26(9-4-2)27(28(34)31-23-11-7-6-8-12-23)29(35)32-24-17-19-25(33)20-18-24/h6-8,11-20,26-27,33H,3-5,9-10H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyPEQUTNNHSMGGLL-UHFFFAOYSA-N
XLogP5.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate 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

[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
(2R)-N-(4-butylphenyl)-2-methoxy-2-phenylacetamide
CID 2207661
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
2-amino-N-(4-butylphenyl)pentanamide
CID 43650280
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
N-(4-butylphenyl)-5-oxo-5-phenylpentanamide
CID 108796131
7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657190
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276

Frequently Asked Questions

What is the IUPAC name of [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate?
The IUPAC name of [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate (CID 142769815) is [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate.
What is the SMILES notation for [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate?
The canonical SMILES for [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC(CCC)C(C(=O)Nc2ccccc2)C(=O)Nc2ccc(O)cc2)cc1.
What is the InChIKey of [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate?
The InChIKey is PEQUTNNHSMGGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-3-5-10-21-13-15-22(16-14-21)30(36)37-26(9-4-2)27(28(34)31-23-11-7-6-8-12-23)29(35)32-24-17-19-25(33)20-18-24/h6-8,11-20,26-27,33H,3-5,9-10H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate?
[1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate has a molecular weight of 502.61 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate is sourced from PubChem (CID 142769815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).