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

C28H31ClN2O3 — CID 132616572

IUPAC2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C28H31ClN2O3/c1-4-30-28(33)25(17-22-12-6-5-7-13-22)31(18-23-14-8-9-15-24(23)29)27(32)19-34-26-16-10-11-20(2)21(26)3/h5-16,25H,4,17-19H2,1-3H3,(H,30,33)
InChIKeyIHOLYPKQSLCGTG-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.11
Rot. Bonds10

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

2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132616572) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132616572
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C28H31ClN2O3/c1-4-30-28(33)25(17-22-12-6-5-7-13-22)31(18-23-14-8-9-15-24(23)29)27(32)19-34-26-16-10-11-20(2)21(26)3/h5-16,25H,4,17-19H2,1-3H3,(H,30,33)
InChIKeyIHOLYPKQSLCGTG-UHFFFAOYSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132619210
2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192335
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 132715452
N-ethyl-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132615756
(2R)-2-[benzyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665209
2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631439
2-[(2-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618663
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744779
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625952
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100590322
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617596

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132616572) is 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is IHOLYPKQSLCGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-4-30-28(33)25(17-22-12-6-5-7-13-22)31(18-23-14-8-9-15-24(23)29)27(32)19-34-26-16-10-11-20(2)21(26)3/h5-16,25H,4,17-19H2,1-3H3,(H,30,33).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 479.02 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132616572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).