2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H36BrClN2O3 — CID 133171440

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C31H36BrClN2O3/c1-21(2)18-34-31(37)28(16-23-10-6-5-7-11-23)35(19-25-12-8-9-13-27(25)33)30(36)20-38-29-15-14-24(22(3)4)17-26(29)32/h5-15,17,21-22,28H,16,18-20H2,1-4H3,(H,34,37)
InChIKeyQOXVNIQMLLEWEY-UHFFFAOYSA-N
MW600.00 g/mol
LogP7.02
Rot. Bonds12

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133171440) has the molecular formula C31H36BrClN2O3 and a molecular weight of 600.00 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133171440
Molecular FormulaC31H36BrClN2O3
Molecular Weight600.00 g/mol
Exact Mass598.16
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C31H36BrClN2O3/c1-21(2)18-34-31(37)28(16-23-10-6-5-7-11-23)35(19-25-12-8-9-13-27(25)33)30(36)20-38-29-15-14-24(22(3)4)17-26(29)32/h5-15,17,21-22,28H,16,18-20H2,1-4H3,(H,34,37)
InChIKeyQOXVNIQMLLEWEY-UHFFFAOYSA-N
XLogP7.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.00
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147867
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171194
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636718
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150632
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740504
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100686523
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154083
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544031
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259535
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646860
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100589820

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133171440) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is QOXVNIQMLLEWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrClN2O3/c1-21(2)18-34-31(37)28(16-23-10-6-5-7-11-23)35(19-25-12-8-9-13-27(25)33)30(36)20-38-29-15-14-24(22(3)4)17-26(29)32/h5-15,17,21-22,28H,16,18-20H2,1-4H3,(H,34,37).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 600.00 g/mol, XLogP of 7.02, 12 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-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133171440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).