2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C25H29BrCl2N2O3 — CID 132627988

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C25H29BrCl2N2O3/c1-16-12-21(10-11-22(16)26)33-15-24(31)30(14-18-8-9-19(27)13-23(18)28)17(2)25(32)29-20-6-4-3-5-7-20/h8-13,17,20H,3-7,14-15H2,1-2H3,(H,29,32)
InChIKeyARHQBRWWJOXIHX-UHFFFAOYSA-N
MW556.33 g/mol
LogP6.31
Rot. Bonds8

About 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132627988) has the molecular formula C25H29BrCl2N2O3 and a molecular weight of 556.33 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132627988
Molecular FormulaC25H29BrCl2N2O3
Molecular Weight556.33 g/mol
Exact Mass554.07
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C25H29BrCl2N2O3/c1-16-12-21(10-11-22(16)26)33-15-24(31)30(14-18-8-9-19(27)13-23(18)28)17(2)25(32)29-20-6-4-3-5-7-20/h8-13,17,20H,3-7,14-15H2,1-2H3,(H,29,32)
InChIKeyARHQBRWWJOXIHX-UHFFFAOYSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.33
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132616392
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132617735
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632758
2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612046
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100552425
2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625658
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569711
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100551943
2-[[2-(3-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612030
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100722436
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-propanoylamino]propanamide
CID 132762203
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132627988) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)ccc1Br.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is ARHQBRWWJOXIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrCl2N2O3/c1-16-12-21(10-11-22(16)26)33-15-24(31)30(14-18-8-9-19(27)13-23(18)28)17(2)25(32)29-20-6-4-3-5-7-20/h8-13,17,20H,3-7,14-15H2,1-2H3,(H,29,32).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 556.33 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132627988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).