N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide

C28H29Cl3N2O3 — CID 133258652

IUPACN-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl3N2O3/c1-2-3-14-32-28(35)25(16-20-8-5-4-6-9-20)33(18-21-10-7-11-22(29)15-21)27(34)19-36-26-13-12-23(30)17-24(26)31/h4-13,15,17,25H,2-3,14,16,18-19H2,1H3,(H,32,35)
InChIKeyWVEGUHVIMSDKPT-UHFFFAOYSA-N
MW547.91 g/mol
LogP6.58
Rot. Bonds12

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

N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133258652) has the molecular formula C28H29Cl3N2O3 and a molecular weight of 547.91 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133258652
Molecular FormulaC28H29Cl3N2O3
Molecular Weight547.91 g/mol
Exact Mass546.12
IUPAC NameN-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl3N2O3/c1-2-3-14-32-28(35)25(16-20-8-5-4-6-9-20)33(18-21-10-7-11-22(29)15-21)27(34)19-36-26-13-12-23(30)17-24(26)31/h4-13,15,17,25H,2-3,14,16,18-19H2,1H3,(H,32,35)
InChIKeyWVEGUHVIMSDKPT-UHFFFAOYSA-N
XLogP6.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.58
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

(2S)-N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598569
N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232077
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700473
2-[benzyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132619209
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616758
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616584
N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133258903
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133221149
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100626910
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100626835
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132622064

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide (CID 133258652) is N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is WVEGUHVIMSDKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2O3/c1-2-3-14-32-28(35)25(16-20-8-5-4-6-9-20)33(18-21-10-7-11-22(29)15-21)27(34)19-36-26-13-12-23(30)17-24(26)31/h4-13,15,17,25H,2-3,14,16,18-19H2,1H3,(H,32,35).
What are the key properties of N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 547.91 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).