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

C30H33BrCl2N2O3 — CID 132639223

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C30H33BrCl2N2O3/c1-5-34-29(37)26(16-20-9-7-6-8-10-20)35(18-21-11-13-24(32)25(33)15-21)28(36)19-38-27-14-12-22(17-23(27)31)30(2,3)4/h6-15,17,26H,5,16,18-19H2,1-4H3,(H,34,37)
InChIKeyOWNWWBYIIFUDEA-UHFFFAOYSA-N
MW620.42 g/mol
LogP7.21
Rot. Bonds10

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

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132639223) has the molecular formula C30H33BrCl2N2O3 and a molecular weight of 620.42 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132639223
Molecular FormulaC30H33BrCl2N2O3
Molecular Weight620.42 g/mol
Exact Mass618.11
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C30H33BrCl2N2O3/c1-5-34-29(37)26(16-20-9-7-6-8-10-20)35(18-21-11-13-24(32)25(33)15-21)28(36)19-38-27-14-12-22(17-23(27)31)30(2,3)4/h6-15,17,26H,5,16,18-19H2,1-4H3,(H,34,37)
InChIKeyOWNWWBYIIFUDEA-UHFFFAOYSA-N
XLogP7.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.42
LogP ≤ 57.21
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]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536808
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630546
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623708
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]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207245
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207244
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132943941
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507307
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527125
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100711383
(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]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132639223) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is OWNWWBYIIFUDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrCl2N2O3/c1-5-34-29(37)26(16-20-9-7-6-8-10-20)35(18-21-11-13-24(32)25(33)15-21)28(36)19-38-27-14-12-22(17-23(27)31)30(2,3)4/h6-15,17,26H,5,16,18-19H2,1-4H3,(H,34,37).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 620.42 g/mol, XLogP of 7.21, 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-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132639223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).