2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C29H32BrClN2O3 — CID 132630546

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C29H32BrClN2O3/c1-29(2,3)22-12-15-26(24(30)17-22)36-19-27(34)33(18-21-10-13-23(31)14-11-21)25(28(35)32-4)16-20-8-6-5-7-9-20/h5-15,17,25H,16,18-19H2,1-4H3,(H,32,35)
InChIKeyCRGJDRMTQQNPLP-UHFFFAOYSA-N
MW571.94 g/mol
LogP6.16
Rot. Bonds9

About 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132630546) has the molecular formula C29H32BrClN2O3 and a molecular weight of 571.94 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132630546
Molecular FormulaC29H32BrClN2O3
Molecular Weight571.94 g/mol
Exact Mass570.13
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C29H32BrClN2O3/c1-29(2,3)22-12-15-26(24(30)17-22)36-19-27(34)33(18-21-10-13-23(31)14-11-21)25(28(35)32-4)16-20-8-6-5-7-9-20/h5-15,17,25H,16,18-19H2,1-4H3,(H,32,35)
InChIKeyCRGJDRMTQQNPLP-UHFFFAOYSA-N
XLogP6.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.94
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132636722
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507307
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627096
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132627022
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639223
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527125
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623697
(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-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632868
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536808
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133262805
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682815

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132630546) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CRGJDRMTQQNPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrClN2O3/c1-29(2,3)22-12-15-26(24(30)17-22)36-19-27(34)33(18-21-10-13-23(31)14-11-21)25(28(35)32-4)16-20-8-6-5-7-9-20/h5-15,17,25H,16,18-19H2,1-4H3,(H,32,35).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 571.94 g/mol, XLogP of 6.16, 9 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]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132630546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).