2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C27H33BrCl2N2O3 — CID 132632755

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C27H33BrCl2N2O3/c1-4-24(27(34)31-19-8-5-6-9-19)32(15-20-22(29)10-7-11-23(20)30)26(33)16-35-25-13-12-18(17(2)3)14-21(25)28/h7,10-14,17,19,24H,4-6,8-9,15-16H2,1-3H3,(H,31,34)
InChIKeyKGALUXDQZCJEHW-UHFFFAOYSA-N
MW584.38 g/mol
LogP7.12
Rot. Bonds10

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132632755) has the molecular formula C27H33BrCl2N2O3 and a molecular weight of 584.38 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132632755
Molecular FormulaC27H33BrCl2N2O3
Molecular Weight584.38 g/mol
Exact Mass582.11
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C27H33BrCl2N2O3/c1-4-24(27(34)31-19-8-5-6-9-19)32(15-20-22(29)10-7-11-23(20)30)26(33)16-35-25-13-12-18(17(2)3)14-21(25)28/h7,10-14,17,19,24H,4-6,8-9,15-16H2,1-3H3,(H,31,34)
InChIKeyKGALUXDQZCJEHW-UHFFFAOYSA-N
XLogP7.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.38
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541724
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100740540
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100740547
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580432
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592502
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629089
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634196
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625742
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 100582301
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630338
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]butanamide
CID 132618215
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132632755) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is KGALUXDQZCJEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrCl2N2O3/c1-4-24(27(34)31-19-8-5-6-9-19)32(15-20-22(29)10-7-11-23(20)30)26(33)16-35-25-13-12-18(17(2)3)14-21(25)28/h7,10-14,17,19,24H,4-6,8-9,15-16H2,1-3H3,(H,31,34).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 584.38 g/mol, XLogP of 7.12, 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-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132632755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).