2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H39BrCl2N2O3 — CID 133212520

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C34H39BrCl2N2O3/c1-34(2,3)24-17-18-31(27(35)20-24)42-22-32(40)39(21-26-28(36)15-10-16-29(26)37)30(19-23-11-6-4-7-12-23)33(41)38-25-13-8-5-9-14-25/h4,6-7,10-12,15-18,20,25,30H,5,8-9,13-14,19,21-22H2,1-3H3,(H,38,41)
InChIKeyZIUHYGGDARINFO-UHFFFAOYSA-N
MW674.51 g/mol
LogP8.52
Rot. Bonds10

About 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133212520) has the molecular formula C34H39BrCl2N2O3 and a molecular weight of 674.51 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133212520
Molecular FormulaC34H39BrCl2N2O3
Molecular Weight674.51 g/mol
Exact Mass672.15
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C34H39BrCl2N2O3/c1-34(2,3)24-17-18-31(27(35)20-24)42-22-32(40)39(21-26-28(36)15-10-16-29(26)37)30(19-23-11-6-4-7-12-23)33(41)38-25-13-8-5-9-14-25/h4,6-7,10-12,15-18,20,25,30H,5,8-9,13-14,19,21-22H2,1-3H3,(H,38,41)
InChIKeyZIUHYGGDARINFO-UHFFFAOYSA-N
XLogP8.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.51
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662028
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598694
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507307
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100661957
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536808
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505287
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646892
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541724
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531764
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100543108
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100656844

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133212520) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ZIUHYGGDARINFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrCl2N2O3/c1-34(2,3)24-17-18-31(27(35)20-24)42-22-32(40)39(21-26-28(36)15-10-16-29(26)37)30(19-23-11-6-4-7-12-23)33(41)38-25-13-8-5-9-14-25/h4,6-7,10-12,15-18,20,25,30H,5,8-9,13-14,19,21-22H2,1-3H3,(H,38,41).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 674.51 g/mol, XLogP of 8.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133212520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).