N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide

C32H33ClN2O3 — CID 133258903

IUPACN-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C32H33ClN2O3/c1-2-3-19-34-32(37)29(21-24-11-5-4-6-12-24)35(22-25-13-9-16-27(33)20-25)31(36)23-38-30-18-10-15-26-14-7-8-17-28(26)30/h4-18,20,29H,2-3,19,21-23H2,1H3,(H,34,37)
InChIKeyBZZGQPCCACCMAN-UHFFFAOYSA-N
MW529.08 g/mol
LogP6.43
Rot. Bonds12

About N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide

N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide (PubChem CID 133258903) has the molecular formula C32H33ClN2O3 and a molecular weight of 529.08 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
PubChem CID133258903
Molecular FormulaC32H33ClN2O3
Molecular Weight529.08 g/mol
Exact Mass528.22
IUPAC NameN-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C32H33ClN2O3/c1-2-3-19-34-32(37)29(21-24-11-5-4-6-12-24)35(22-25-13-9-16-27(33)20-25)31(36)23-38-30-18-10-15-26-14-7-8-17-28(26)30/h4-18,20,29H,2-3,19,21-23H2,1H3,(H,34,37)
InChIKeyBZZGQPCCACCMAN-UHFFFAOYSA-N
XLogP6.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 56.43
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

(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100686634
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100626835
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616584
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616758
N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133204413
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258652
N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133152979
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100626910
2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132621350
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 100629847
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100626798
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153128

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide (CID 133258903) is N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12.
What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The InChIKey is BZZGQPCCACCMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O3/c1-2-3-19-34-32(37)29(21-24-11-5-4-6-12-24)35(22-25-13-9-16-27(33)20-25)31(36)23-38-30-18-10-15-26-14-7-8-17-28(26)30/h4-18,20,29H,2-3,19,21-23H2,1H3,(H,34,37).
What are the key properties of N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 529.08 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133258903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).