N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

C29H32Cl2N2O3 — CID 133231660

IUPACN-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C29H32Cl2N2O3/c1-3-4-16-32-29(35)27(18-22-8-6-5-7-9-22)33(19-23-10-12-24(30)13-11-23)28(34)20-36-25-14-15-26(31)21(2)17-25/h5-15,17,27H,3-4,16,18-20H2,1-2H3,(H,32,35)
InChIKeyBVQBGOGXHOOSSV-UHFFFAOYSA-N
MW527.49 g/mol
LogP6.24
Rot. Bonds12

About N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133231660) has the molecular formula C29H32Cl2N2O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133231660
Molecular FormulaC29H32Cl2N2O3
Molecular Weight527.49 g/mol
Exact Mass526.18
IUPAC NameN-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C29H32Cl2N2O3/c1-3-4-16-32-29(35)27(18-22-8-6-5-7-9-22)33(19-23-10-12-24(30)13-11-23)28(34)20-36-25-14-15-26(31)21(2)17-25/h5-15,17,27H,3-4,16,18-20H2,1-2H3,(H,32,35)
InChIKeyBVQBGOGXHOOSSV-UHFFFAOYSA-N
XLogP6.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 56.24
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-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207253
(2R)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100639220
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153325
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172132
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132721129
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669654
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100641369
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262812
2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide
CID 132708479
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507437

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133231660) is N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BVQBGOGXHOOSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O3/c1-3-4-16-32-29(35)27(18-22-8-6-5-7-9-22)33(19-23-10-12-24(30)13-11-23)28(34)20-36-25-14-15-26(31)21(2)17-25/h5-15,17,27H,3-4,16,18-20H2,1-2H3,(H,32,35).
What are the key properties of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 527.49 g/mol, XLogP of 6.24, 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-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133231660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).