2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide

C23H27Cl3N2O3 — CID 132986177

IUPAC2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H27Cl3N2O3/c1-4-20(23(30)27-12-15(2)3)28(13-16-5-7-17(24)8-6-16)22(29)14-31-21-10-9-18(25)11-19(21)26/h5-11,15,20H,4,12-14H2,1-3H3,(H,27,30)
InChIKeyZFVAVVVWMYQFQG-UHFFFAOYSA-N
MW485.84 g/mol
LogP5.61
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132986177) has the molecular formula C23H27Cl3N2O3 and a molecular weight of 485.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132986177
Molecular FormulaC23H27Cl3N2O3
Molecular Weight485.84 g/mol
Exact Mass484.11
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H27Cl3N2O3/c1-4-20(23(30)27-12-15(2)3)28(13-16-5-7-17(24)8-6-16)22(29)14-31-21-10-9-18(25)11-19(21)26/h5-11,15,20H,4,12-14H2,1-3H3,(H,27,30)
InChIKeyZFVAVVVWMYQFQG-UHFFFAOYSA-N
XLogP5.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132720995
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethylbutanamide
CID 132675693
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729205
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677415
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708672
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740490
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132729931
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100575652
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100705292
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132622064
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100704816
2-[(4-chlorophenyl)methyl-propanoylamino]-N-(2-methylpropyl)butanamide
CID 132700111

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132986177) is 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is ZFVAVVVWMYQFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N2O3/c1-4-20(23(30)27-12-15(2)3)28(13-16-5-7-17(24)8-6-16)22(29)14-31-21-10-9-18(25)11-19(21)26/h5-11,15,20H,4,12-14H2,1-3H3,(H,27,30).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 485.84 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132986177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).