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

C27H29BrN2O2 — CID 132618431

IUPAC2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C27H29BrN2O2/c1-19-12-13-22(14-20(19)2)17-26(31)30(18-23-10-7-11-24(28)15-23)25(27(32)29-3)16-21-8-5-4-6-9-21/h4-15,25H,16-18H2,1-3H3,(H,29,32)
InChIKeyFMPQYLOYHPEPPH-UHFFFAOYSA-N
MW493.45 g/mol
LogP4.99
Rot. Bonds8

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

2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132618431) has the molecular formula C27H29BrN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132618431
Molecular FormulaC27H29BrN2O2
Molecular Weight493.45 g/mol
Exact Mass492.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C27H29BrN2O2/c1-19-12-13-22(14-20(19)2)17-26(31)30(18-23-10-7-11-24(28)15-23)25(27(32)29-3)16-21-8-5-4-6-9-21/h4-15,25H,16-18H2,1-3H3,(H,29,32)
InChIKeyFMPQYLOYHPEPPH-UHFFFAOYSA-N
XLogP4.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132619394
N-methyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 132763603
(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517856
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523241
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100708556
2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132623446
2-[benzyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195343
(2S)-N-methyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100682890
2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194706
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718
2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132620764
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644698

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132618431) is 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is FMPQYLOYHPEPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O2/c1-19-12-13-22(14-20(19)2)17-26(31)30(18-23-10-7-11-24(28)15-23)25(27(32)29-3)16-21-8-5-4-6-9-21/h4-15,25H,16-18H2,1-3H3,(H,29,32).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 493.45 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132618431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).