N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

C23H27Cl3N2O3 — CID 132986839

IUPACN-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C23H27Cl3N2O3/c1-3-5-11-27-23(30)21(4-2)28(14-16-9-10-18(25)13-20(16)26)22(29)15-31-19-8-6-7-17(24)12-19/h6-10,12-13,21H,3-5,11,14-15H2,1-2H3,(H,27,30)
InChIKeyGSFGYGIXXIYBSL-UHFFFAOYSA-N
MW485.84 g/mol
LogP5.75
Rot. Bonds11

About N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132986839) has the molecular formula C23H27Cl3N2O3 and a molecular weight of 485.84 g/mol. Its IUPAC name is N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
PubChem CID132986839
Molecular FormulaC23H27Cl3N2O3
Molecular Weight485.84 g/mol
Exact Mass484.11
IUPAC NameN-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C23H27Cl3N2O3/c1-3-5-11-27-23(30)21(4-2)28(14-16-9-10-18(25)13-20(16)26)22(29)15-31-19-8-6-7-17(24)12-19/h6-10,12-13,21H,3-5,11,14-15H2,1-2H3,(H,27,30)
InChIKeyGSFGYGIXXIYBSL-UHFFFAOYSA-N
XLogP5.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 55.75
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

2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132986192
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725144
2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620889
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100575567
2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132676634
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132675451
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564779
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 132724100
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595996
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100587981
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]butanamide
CID 132716685
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133206873

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (CID 132986839) is N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is GSFGYGIXXIYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N2O3/c1-3-5-11-27-23(30)21(4-2)28(14-16-9-10-18(25)13-20(16)26)22(29)15-31-19-8-6-7-17(24)12-19/h6-10,12-13,21H,3-5,11,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 485.84 g/mol, XLogP of 5.75, 11 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]-[(2,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132986839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).