2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C28H29Cl3N2O3 — CID 133173752

IUPAC2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C28H29Cl3N2O3/c1-19(2)16-32-28(35)25(14-20-8-4-3-5-9-20)33(17-21-12-13-22(29)15-24(21)31)27(34)18-36-26-11-7-6-10-23(26)30/h3-13,15,19,25H,14,16-18H2,1-2H3,(H,32,35)
InChIKeyPTAZJSVHUFHALB-UHFFFAOYSA-N
MW547.91 g/mol
LogP6.44
Rot. Bonds11

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

2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173752) has the molecular formula C28H29Cl3N2O3 and a molecular weight of 547.91 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133173752
Molecular FormulaC28H29Cl3N2O3
Molecular Weight547.91 g/mol
Exact Mass546.12
IUPAC Name2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C28H29Cl3N2O3/c1-19(2)16-32-28(35)25(14-20-8-4-3-5-9-20)33(17-21-12-13-22(29)15-24(21)31)27(34)18-36-26-11-7-6-10-23(26)30/h3-13,15,19,25H,14,16-18H2,1-2H3,(H,32,35)
InChIKeyPTAZJSVHUFHALB-UHFFFAOYSA-N
XLogP6.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171194
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100532669
N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259526
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744779
2-[(2,4-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173827
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171523
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250948
2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173799
2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174502
2-[(2,4-dichlorophenyl)methyl-propanoylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173889
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528962
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740504

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173752) is 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl.
What is the InChIKey of 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is PTAZJSVHUFHALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2O3/c1-19(2)16-32-28(35)25(14-20-8-4-3-5-9-20)33(17-21-12-13-22(29)15-24(21)31)27(34)18-36-26-11-7-6-10-23(26)30/h3-13,15,19,25H,14,16-18H2,1-2H3,(H,32,35).
What are the key properties of 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 547.91 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).