2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C26H32BrClN2O3 — CID 132624597

IUPAC2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C26H32BrClN2O3/c1-4-23(26(32)29-21-7-5-6-8-21)30(15-19-9-11-20(28)12-10-19)24(31)16-33-22-13-17(2)25(27)18(3)14-22/h9-14,21,23H,4-8,15-16H2,1-3H3,(H,29,32)
InChIKeySMTDEIJHNAJDBI-UHFFFAOYSA-N
MW535.91 g/mol
LogP5.96
Rot. Bonds9

About 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132624597) has the molecular formula C26H32BrClN2O3 and a molecular weight of 535.91 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132624597
Molecular FormulaC26H32BrClN2O3
Molecular Weight535.91 g/mol
Exact Mass534.13
IUPAC Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C26H32BrClN2O3/c1-4-23(26(32)29-21-7-5-6-8-21)30(15-19-9-11-20(28)12-10-19)24(31)16-33-22-13-17(2)25(27)18(3)14-22/h9-14,21,23H,4-8,15-16H2,1-3H3,(H,29,32)
InChIKeySMTDEIJHNAJDBI-UHFFFAOYSA-N
XLogP5.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.91
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132621445
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132617427
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132621443
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553899
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553887
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132613943
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594227
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627979
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619547
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547444

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132624597) is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is SMTDEIJHNAJDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrClN2O3/c1-4-23(26(32)29-21-7-5-6-8-21)30(15-19-9-11-20(28)12-10-19)24(31)16-33-22-13-17(2)25(27)18(3)14-22/h9-14,21,23H,4-8,15-16H2,1-3H3,(H,29,32).
What are the key properties of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 535.91 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132624597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).