4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide

C32H35Cl3N2O3 — CID 133254022

IUPAC4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C32H35Cl3N2O3/c33-25-14-16-27(17-15-25)40-19-7-12-31(38)37(22-24-13-18-28(34)29(35)20-24)30(21-23-8-3-1-4-9-23)32(39)36-26-10-5-2-6-11-26/h1,3-4,8-9,13-18,20,26,30H,2,5-7,10-12,19,21-22H2,(H,36,39)
InChIKeyLEBXPEDLUFYDIE-UHFFFAOYSA-N
MW602.00 g/mol
LogP7.89
Rot. Bonds12

About 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide

4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide (PubChem CID 133254022) has the molecular formula C32H35Cl3N2O3 and a molecular weight of 602.00 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
PubChem CID133254022
Molecular FormulaC32H35Cl3N2O3
Molecular Weight602.00 g/mol
Exact Mass600.17
IUPAC Name4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C32H35Cl3N2O3/c33-25-14-16-27(17-15-25)40-19-7-12-31(38)37(22-24-13-18-28(34)29(35)20-24)30(21-23-8-3-1-4-9-23)32(39)36-26-10-5-2-6-11-26/h1,3-4,8-9,13-18,20,26,30H,2,5-7,10-12,19,21-22H2,(H,36,39)
InChIKeyLEBXPEDLUFYDIE-UHFFFAOYSA-N
XLogP7.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.00
LogP ≤ 57.89
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

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100653948
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100536504
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625181
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252357
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251462
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100650143
2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177876
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508712
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656637
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide (CID 133254022) is 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide?
The InChIKey is LEBXPEDLUFYDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl3N2O3/c33-25-14-16-27(17-15-25)40-19-7-12-31(38)37(22-24-13-18-28(34)29(35)20-24)30(21-23-8-3-1-4-9-23)32(39)36-26-10-5-2-6-11-26/h1,3-4,8-9,13-18,20,26,30H,2,5-7,10-12,19,21-22H2,(H,36,39).
What are the key properties of 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide?
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide has a molecular weight of 602.00 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133254022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).