2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C24H27BrCl2N2O3 — CID 132625653

IUPAC2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C24H27BrCl2N2O3/c1-2-21(24(31)28-19-5-3-4-6-19)29(14-16-7-10-18(26)11-8-16)23(30)15-32-22-12-9-17(25)13-20(22)27/h7-13,19,21H,2-6,14-15H2,1H3,(H,28,31)
InChIKeyOTMVWDHFSHYVJB-UHFFFAOYSA-N
MW542.30 g/mol
LogP6.00
Rot. Bonds9

About 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132625653) has the molecular formula C24H27BrCl2N2O3 and a molecular weight of 542.30 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132625653
Molecular FormulaC24H27BrCl2N2O3
Molecular Weight542.30 g/mol
Exact Mass540.06
IUPAC Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C24H27BrCl2N2O3/c1-2-21(24(31)28-19-5-3-4-6-19)29(14-16-7-10-18(26)11-8-16)23(30)15-32-22-12-9-17(25)13-20(22)27/h7-13,19,21H,2-6,14-15H2,1H3,(H,28,31)
InChIKeyOTMVWDHFSHYVJB-UHFFFAOYSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.30
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560834
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627979
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100705292
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631637
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132624597
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630551
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564508
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564494
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564487
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504165
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132681802

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132625653) is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is OTMVWDHFSHYVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrCl2N2O3/c1-2-21(24(31)28-19-5-3-4-6-19)29(14-16-7-10-18(26)11-8-16)23(30)15-32-22-12-9-17(25)13-20(22)27/h7-13,19,21H,2-6,14-15H2,1H3,(H,28,31).
What are the key properties of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 542.30 g/mol, XLogP of 6.00, 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-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132625653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).