2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide

C28H31ClN2O2 — CID 132614457

IUPAC2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C28H31ClN2O2/c1-4-30-28(33)26(17-22-9-6-5-7-10-22)31(19-23-11-8-12-25(29)16-23)27(32)18-24-14-20(2)13-21(3)15-24/h5-16,26H,4,17-19H2,1-3H3,(H,30,33)
InChIKeyMDIYFFNCOGUQCP-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.28
Rot. Bonds9

About 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132614457) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132614457
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C28H31ClN2O2/c1-4-30-28(33)26(17-22-9-6-5-7-10-22)31(19-23-11-8-12-25(29)16-23)27(32)18-24-14-20(2)13-21(3)15-24/h5-16,26H,4,17-19H2,1-3H3,(H,30,33)
InChIKeyMDIYFFNCOGUQCP-UHFFFAOYSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132612685
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501094
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614435
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600545
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621239
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132620268
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682510
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132611125
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617718
2-[[2-(3,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233173
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100708556
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585298

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132614457) is 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is MDIYFFNCOGUQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-4-30-28(33)26(17-22-9-6-5-7-10-22)31(19-23-11-8-12-25(29)16-23)27(32)18-24-14-20(2)13-21(3)15-24/h5-16,26H,4,17-19H2,1-3H3,(H,30,33).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 463.02 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132614457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).