2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H35BrN2O3 — CID 133175724

IUPAC2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C31H35BrN2O3/c1-23-19-27(17-18-28(23)32)37-22-30(35)34(21-25-13-7-3-8-14-25)29(20-24-11-5-2-6-12-24)31(36)33-26-15-9-4-10-16-26/h2-3,5-8,11-14,17-19,26,29H,4,9-10,15-16,20-22H2,1H3,(H,33,36)
InChIKeyQLFCJKHDDICRNX-UHFFFAOYSA-N
MW563.54 g/mol
LogP6.23
Rot. Bonds10

About 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175724) has the molecular formula C31H35BrN2O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133175724
Molecular FormulaC31H35BrN2O3
Molecular Weight563.54 g/mol
Exact Mass562.18
IUPAC Name2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C31H35BrN2O3/c1-23-19-27(17-18-28(23)32)37-22-30(35)34(21-25-13-7-3-8-14-25)29(20-24-11-5-2-6-12-24)31(36)33-26-15-9-4-10-16-26/h2-3,5-8,11-14,17-19,26,29H,4,9-10,15-16,20-22H2,1H3,(H,33,36)
InChIKeyQLFCJKHDDICRNX-UHFFFAOYSA-N
XLogP6.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619501
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507194
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249411
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598549
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541616
(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662538
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100619058
2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175864
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100516694
2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175724) is 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(OCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Br.
What is the InChIKey of 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is QLFCJKHDDICRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O3/c1-23-19-27(17-18-28(23)32)37-22-30(35)34(21-25-13-7-3-8-14-25)29(20-24-11-5-2-6-12-24)31(36)33-26-15-9-4-10-16-26/h2-3,5-8,11-14,17-19,26,29H,4,9-10,15-16,20-22H2,1H3,(H,33,36).
What are the key properties of 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 563.54 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).