2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H32BrClN2O3 — CID 133256387

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)c(Br)c1
InChIInChI=1S/C29H32BrClN2O3/c1-4-21-13-14-27(25(30)16-21)36-19-28(34)33(18-23-11-8-12-24(31)15-23)26(29(35)32-20(2)3)17-22-9-6-5-7-10-22/h5-16,20,26H,4,17-19H2,1-3H3,(H,32,35)
InChIKeyVJOFSPUUNGUSNY-UHFFFAOYSA-N
MW571.94 g/mol
LogP6.21
Rot. Bonds11

About 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133256387) has the molecular formula C29H32BrClN2O3 and a molecular weight of 571.94 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133256387
Molecular FormulaC29H32BrClN2O3
Molecular Weight571.94 g/mol
Exact Mass570.13
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)c(Br)c1
InChIInChI=1S/C29H32BrClN2O3/c1-4-21-13-14-27(25(30)16-21)36-19-28(34)33(18-23-11-8-12-24(31)15-23)26(29(35)32-20(2)3)17-22-9-6-5-7-10-22/h5-16,20,26H,4,17-19H2,1-3H3,(H,32,35)
InChIKeyVJOFSPUUNGUSNY-UHFFFAOYSA-N
XLogP6.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.94
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505053
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195350
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257850
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505031
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260216
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174157
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259534
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133219727
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207245
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133221149
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133233662
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598623

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133256387) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is VJOFSPUUNGUSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrClN2O3/c1-4-21-13-14-27(25(30)16-21)36-19-28(34)33(18-23-11-8-12-24(31)15-23)26(29(35)32-20(2)3)17-22-9-6-5-7-10-22/h5-16,20,26H,4,17-19H2,1-3H3,(H,32,35).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 571.94 g/mol, XLogP of 6.21, 11 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-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133256387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).