2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide

C28H31BrN2O2 — CID 132620268

IUPAC2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C28H31BrN2O2/c1-4-30-28(33)26(17-22-8-6-5-7-9-22)31(19-23-10-12-25(29)13-11-23)27(32)18-24-15-20(2)14-21(3)16-24/h5-16,26H,4,17-19H2,1-3H3,(H,30,33)
InChIKeyLQRKXZTUAZKNQZ-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.38
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132620268) has the molecular formula C28H31BrN2O2 and a molecular weight of 507.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132620268
Molecular FormulaC28H31BrN2O2
Molecular Weight507.47 g/mol
Exact Mass506.16
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C28H31BrN2O2/c1-4-30-28(33)26(17-22-8-6-5-7-9-22)31(19-23-10-12-25(29)13-11-23)27(32)18-24-15-20(2)14-21(3)16-24/h5-16,26H,4,17-19H2,1-3H3,(H,30,33)
InChIKeyLQRKXZTUAZKNQZ-UHFFFAOYSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622234
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259285
2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627400
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621239
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132614457
2-[(4-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132618917
(2R)-2-[benzyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665531
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 132610904
2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625062
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678875
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680389
2-[[2-(3,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233173

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132620268) is 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is LQRKXZTUAZKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O2/c1-4-30-28(33)26(17-22-8-6-5-7-9-22)31(19-23-10-12-25(29)13-11-23)27(32)18-24-15-20(2)14-21(3)16-24/h5-16,26H,4,17-19H2,1-3H3,(H,30,33).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 507.47 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132620268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).