4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

C28H31ClN2O3 — CID 132616615

IUPAC4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C28H31ClN2O3/c1-21-8-6-11-23(18-21)20-31(26(28(33)30-2)19-22-9-4-3-5-10-22)27(32)12-7-17-34-25-15-13-24(29)14-16-25/h3-6,8-11,13-16,18,26H,7,12,17,19-20H2,1-2H3,(H,30,33)
InChIKeyFFRCSQHGVKSEHA-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.19
Rot. Bonds11

About 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 132616615) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
PubChem CID132616615
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C28H31ClN2O3/c1-21-8-6-11-23(18-21)20-31(26(28(33)30-2)19-22-9-4-3-5-10-22)27(32)12-7-17-34-25-15-13-24(29)14-16-25/h3-6,8-11,13-16,18,26H,7,12,17,19-20H2,1-2H3,(H,30,33)
InChIKeyFFRCSQHGVKSEHA-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.19
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-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
CID 100680143
4-(4-chlorophenoxy)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132618382
N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100706000
4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133196015
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132719336
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133231457
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 100603764
2-[[2-(3-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612947
N-methyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132613852
2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132611401
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674314

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 132616615) is 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is FFRCSQHGVKSEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-21-8-6-11-23(18-21)20-31(26(28(33)30-2)19-22-9-4-3-5-10-22)27(32)12-7-17-34-25-15-13-24(29)14-16-25/h3-6,8-11,13-16,18,26H,7,12,17,19-20H2,1-2H3,(H,30,33).
What are the key properties of 4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 479.02 g/mol, XLogP of 5.19, 11 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-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132616615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).