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

C26H25Cl3N2O3 — CID 132622064

IUPAC2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25Cl3N2O3/c1-2-30-26(33)23(14-18-6-4-3-5-7-18)31(16-19-8-10-20(27)11-9-19)25(32)17-34-24-13-12-21(28)15-22(24)29/h3-13,15,23H,2,14,16-17H2,1H3,(H,30,33)
InChIKeyHFKRBZUVMQQPIF-UHFFFAOYSA-N
MW519.86 g/mol
LogP5.80
Rot. Bonds10

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

2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132622064) has the molecular formula C26H25Cl3N2O3 and a molecular weight of 519.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132622064
Molecular FormulaC26H25Cl3N2O3
Molecular Weight519.86 g/mol
Exact Mass518.09
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25Cl3N2O3/c1-2-30-26(33)23(14-18-6-4-3-5-7-18)31(16-19-8-10-20(27)11-9-19)25(32)17-34-24-13-12-21(28)15-22(24)29/h3-13,15,23H,2,14,16-17H2,1H3,(H,30,33)
InChIKeyHFKRBZUVMQQPIF-UHFFFAOYSA-N
XLogP5.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.86
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132619209
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623708
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethylbutanamide
CID 132675693
(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
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682815
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504165
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258652
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132627022
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196125
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700473
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132622064) is 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)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-ethyl-3-phenylpropanamide?
The InChIKey is HFKRBZUVMQQPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3N2O3/c1-2-30-26(33)23(14-18-6-4-3-5-7-18)31(16-19-8-10-20(27)11-9-19)25(32)17-34-24-13-12-21(28)15-22(24)29/h3-13,15,23H,2,14,16-17H2,1H3,(H,30,33).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 519.86 g/mol, XLogP of 5.80, 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-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132622064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).