2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H35BrN2O2 — CID 133253402

IUPAC2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H35BrN2O2/c1-23-12-14-25(15-13-23)21-30(35)34(22-26-16-18-27(32)19-17-26)29(20-24-8-4-2-5-9-24)31(36)33-28-10-6-3-7-11-28/h2,4-5,8-9,12-19,28-29H,3,6-7,10-11,20-22H2,1H3,(H,33,36)
InChIKeyZUHJHKLFWAFGBD-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.39
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253402) has the molecular formula C31H35BrN2O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253402
Molecular FormulaC31H35BrN2O2
Molecular Weight547.54 g/mol
Exact Mass546.19
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H35BrN2O2/c1-23-12-14-25(15-13-23)21-30(35)34(22-26-16-18-27(32)19-17-26)29(20-24-8-4-2-5-9-24)31(36)33-28-10-6-3-7-11-28/h2,4-5,8-9,12-19,28-29H,3,6-7,10-11,20-22H2,1H3,(H,33,36)
InChIKeyZUHJHKLFWAFGBD-UHFFFAOYSA-N
XLogP6.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589536
2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250912
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100641019
(2S)-N-cyclohexyl-2-[[2-(2-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590237
2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253141
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 133253343
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100638185
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100590102
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100581156
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253402) is 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ZUHJHKLFWAFGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O2/c1-23-12-14-25(15-13-23)21-30(35)34(22-26-16-18-27(32)19-17-26)29(20-24-8-4-2-5-9-24)31(36)33-28-10-6-3-7-11-28/h2,4-5,8-9,12-19,28-29H,3,6-7,10-11,20-22H2,1H3,(H,33,36).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 547.54 g/mol, XLogP of 6.39, 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-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).