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

C29H33BrN2O2 — CID 132622234

IUPAC2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C29H33BrN2O2/c1-4-14-31-29(34)27(18-23-8-6-5-7-9-23)32(20-24-10-12-26(30)13-11-24)28(33)19-25-16-21(2)15-22(3)17-25/h5-13,15-17,27H,4,14,18-20H2,1-3H3,(H,31,34)
InChIKeyOOKFVRDXPHJQBT-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.77
Rot. Bonds10

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

2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132622234) has the molecular formula C29H33BrN2O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132622234
Molecular FormulaC29H33BrN2O2
Molecular Weight521.50 g/mol
Exact Mass520.17
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C29H33BrN2O2/c1-4-14-31-29(34)27(18-23-8-6-5-7-9-23)32(20-24-10-12-26(30)13-11-24)28(33)19-25-16-21(2)15-22(3)17-25/h5-13,15-17,27H,4,14,18-20H2,1-3H3,(H,31,34)
InChIKeyOOKFVRDXPHJQBT-UHFFFAOYSA-N
XLogP5.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132620268
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259285
2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132611969
(2R)-2-[benzyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665531
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680389
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678875
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132642527
2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627400
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132627402
2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132611964
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625049
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]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132622234) is 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=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]-3-phenyl-N-propylpropanamide?
The InChIKey is OOKFVRDXPHJQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O2/c1-4-14-31-29(34)27(18-23-8-6-5-7-9-23)32(20-24-10-12-26(30)13-11-24)28(33)19-25-16-21(2)15-22(3)17-25/h5-13,15-17,27H,4,14,18-20H2,1-3H3,(H,31,34).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 521.50 g/mol, XLogP of 5.77, 10 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]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132622234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).