2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C27H33BrCl2N2O3 — CID 132632758

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C27H33BrCl2N2O3/c1-17(26(34)31-21-7-5-6-8-21)32(15-18-9-11-20(29)14-23(18)30)25(33)16-35-24-12-10-19(13-22(24)28)27(2,3)4/h9-14,17,21H,5-8,15-16H2,1-4H3,(H,31,34)
InChIKeyZGIKWBVJHQXQQI-UHFFFAOYSA-N
MW584.38 g/mol
LogP6.91
Rot. Bonds8

About 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132632758) has the molecular formula C27H33BrCl2N2O3 and a molecular weight of 584.38 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132632758
Molecular FormulaC27H33BrCl2N2O3
Molecular Weight584.38 g/mol
Exact Mass582.11
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C27H33BrCl2N2O3/c1-17(26(34)31-21-7-5-6-8-21)32(15-18-9-11-20(29)14-23(18)30)25(33)16-35-24-12-10-19(13-22(24)28)27(2,3)4/h9-14,17,21H,5-8,15-16H2,1-4H3,(H,31,34)
InChIKeyZGIKWBVJHQXQQI-UHFFFAOYSA-N
XLogP6.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.38
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531764
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646892
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505287
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619997
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685596
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629089
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132627988
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631637
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132679379
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132683424
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-propanoylamino]propanamide
CID 132762203
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132632758) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is ZGIKWBVJHQXQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrCl2N2O3/c1-17(26(34)31-21-7-5-6-8-21)32(15-18-9-11-20(29)14-23(18)30)25(33)16-35-24-12-10-19(13-22(24)28)27(2,3)4/h9-14,17,21H,5-8,15-16H2,1-4H3,(H,31,34).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 584.38 g/mol, XLogP of 6.91, 8 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-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132632758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).