N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C29H33ClN2O3 — CID 133258302

IUPACN-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C29H33ClN2O3/c1-3-4-17-31-29(34)27(18-23-9-6-5-7-10-23)32(20-24-15-13-22(2)14-16-24)28(33)21-35-26-12-8-11-25(30)19-26/h5-16,19,27H,3-4,17-18,20-21H2,1-2H3,(H,31,34)
InChIKeyGZDFGAWANYLTAC-UHFFFAOYSA-N
MW493.05 g/mol
LogP5.58
Rot. Bonds12

About N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133258302) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133258302
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC NameN-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C29H33ClN2O3/c1-3-4-17-31-29(34)27(18-23-9-6-5-7-10-23)32(20-24-15-13-22(2)14-16-24)28(33)21-35-26-12-8-11-25(30)19-26/h5-16,19,27H,3-4,17-18,20-21H2,1-2H3,(H,31,34)
InChIKeyGZDFGAWANYLTAC-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.58
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

(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100641369
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232392
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132708532
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700
(2S)-N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598569
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100626910
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625980
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100697178
2-[(3-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132616594
(2R)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100639220

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133258302) is N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is GZDFGAWANYLTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-3-4-17-31-29(34)27(18-23-9-6-5-7-10-23)32(20-24-15-13-22(2)14-16-24)28(33)21-35-26-12-8-11-25(30)19-26/h5-16,19,27H,3-4,17-18,20-21H2,1-2H3,(H,31,34).
What are the key properties of N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 493.05 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).