2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C25H30BrClN2O4 — CID 132624861

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H30BrClN2O4/c1-17(25(31)28-20-6-4-3-5-7-20)29(15-18-8-11-21(32-2)12-9-18)24(30)16-33-23-13-10-19(27)14-22(23)26/h8-14,17,20H,3-7,15-16H2,1-2H3,(H,28,31)
InChIKeyDWABRDCQSNULQH-UHFFFAOYSA-N
MW537.88 g/mol
LogP5.36
Rot. Bonds9

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132624861) has the molecular formula C25H30BrClN2O4 and a molecular weight of 537.88 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132624861
Molecular FormulaC25H30BrClN2O4
Molecular Weight537.88 g/mol
Exact Mass536.11
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H30BrClN2O4/c1-17(25(31)28-20-6-4-3-5-7-20)29(15-18-8-11-21(32-2)12-9-18)24(30)16-33-23-13-10-19(27)14-22(23)26/h8-14,17,20H,3-7,15-16H2,1-2H3,(H,28,31)
InChIKeyDWABRDCQSNULQH-UHFFFAOYSA-N
XLogP5.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719294
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132728782
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627979
(2R)-N-cyclohexyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100516508
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629089
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100507047
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133196631
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132623828
N-cyclopentyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132615458
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100516488
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100548540
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132624861) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is DWABRDCQSNULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClN2O4/c1-17(25(31)28-20-6-4-3-5-7-20)29(15-18-8-11-21(32-2)12-9-18)24(30)16-33-23-13-10-19(27)14-22(23)26/h8-14,17,20H,3-7,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 537.88 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132624861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).