2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

C23H27BrCl2N2O3 — CID 132733654

IUPAC2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C23H27BrCl2N2O3/c1-5-20(22(30)27-23(2,3)4)28(13-15-6-9-17(25)12-19(15)26)21(29)14-31-18-10-7-16(24)8-11-18/h6-12,20H,5,13-14H2,1-4H3,(H,27,30)
InChIKeyKHYAUNLYOVOURJ-UHFFFAOYSA-N
MW530.29 g/mol
LogP5.86
Rot. Bonds8

About 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132733654) has the molecular formula C23H27BrCl2N2O3 and a molecular weight of 530.29 g/mol. Its IUPAC name is 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132733654
Molecular FormulaC23H27BrCl2N2O3
Molecular Weight530.29 g/mol
Exact Mass528.06
IUPAC Name2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C23H27BrCl2N2O3/c1-5-20(22(30)27-23(2,3)4)28(13-15-6-9-17(25)12-19(15)26)21(29)14-31-18-10-7-16(24)8-11-18/h6-12,20H,5,13-14H2,1-4H3,(H,27,30)
InChIKeyKHYAUNLYOVOURJ-UHFFFAOYSA-N
XLogP5.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132717335
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741887
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 132728651
2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625658
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 125057391
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]butanamide
CID 132724884
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132740909
N-tert-butyl-2-[(2-chlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132708573
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132751856
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132675451
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132721077
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100716634

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132733654) is 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is KHYAUNLYOVOURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O3/c1-5-20(22(30)27-23(2,3)4)28(13-15-6-9-17(25)12-19(15)26)21(29)14-31-18-10-7-16(24)8-11-18/h6-12,20H,5,13-14H2,1-4H3,(H,27,30).
What are the key properties of 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 530.29 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132733654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).