N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide

C28H31ClN2O3 — CID 133258700

IUPACN-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C28H31ClN2O3/c1-2-3-18-30-28(33)26(19-22-10-6-4-7-11-22)31(20-23-14-16-24(29)17-15-23)27(32)21-34-25-12-8-5-9-13-25/h4-17,26H,2-3,18-21H2,1H3,(H,30,33)
InChIKeyDDWKQROQNDJMAF-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.28
Rot. Bonds12

About N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide

N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide (PubChem CID 133258700) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
PubChem CID133258700
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC NameN-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C28H31ClN2O3/c1-2-3-18-30-28(33)26(19-22-10-6-4-7-11-22)31(20-23-14-16-24(29)17-15-23)27(32)21-34-25-12-8-5-9-13-25/h4-17,26H,2-3,18-21H2,1H3,(H,30,33)
InChIKeyDDWKQROQNDJMAF-UHFFFAOYSA-N
XLogP5.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.28
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-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100641369
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639441
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619208
(2R)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100639220
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152644
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207336
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231660
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258302
(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232392

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide (CID 133258700) is N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The InChIKey is DDWKQROQNDJMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-2-3-18-30-28(33)26(19-22-10-6-4-7-11-22)31(20-23-14-16-24(29)17-15-23)27(32)21-34-25-12-8-5-9-13-25/h4-17,26H,2-3,18-21H2,1H3,(H,30,33).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 479.02 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133258700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).