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

C22H26BrClN2O3 — CID 17174600

IUPACN-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1
InChIInChI=1S/C22H26BrClN2O3/c1-5-6-20(27)25-15-8-9-17(24)18(12-15)26-21(28)13-29-19-10-7-14(23)11-16(19)22(2,3)4/h7-12H,5-6,13H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyQMKZXGKATGZFRF-UHFFFAOYSA-N
MW481.82 g/mol
LogP6.16
Rot. Bonds7

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

N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide (PubChem CID 17174600) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide
PubChem CID17174600
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC NameN-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1
InChIInChI=1S/C22H26BrClN2O3/c1-5-6-20(27)25-15-8-9-17(24)18(12-15)26-21(28)13-29-19-10-7-14(23)11-16(19)22(2,3)4/h7-12H,5-6,13H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyQMKZXGKATGZFRF-UHFFFAOYSA-N
XLogP6.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.82
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide with MolForge

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Related Compounds

2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
N-[4-chloro-3-[[2-(3,4-dichlorophenoxy)acetyl]amino]phenyl]butanamide
CID 112827932
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918
2-(4-bromo-2-tert-butylphenoxy)-N-(4-hexoxyphenyl)acetamide
CID 17051658
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
4-[2-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17051812
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202547
4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17196833
2-(4-bromo-2-tert-butylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 1184481
5-bromo-N-[5-(butanoylamino)-2-chlorophenyl]-2-(2-methylpropoxy)benzamide
CID 17174598

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide?
The IUPAC name of N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide (CID 17174600) is N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide.
What is the SMILES notation for N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide?
The canonical SMILES for N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1.
What is the InChIKey of N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide?
The InChIKey is QMKZXGKATGZFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O3/c1-5-6-20(27)25-15-8-9-17(24)18(12-15)26-21(28)13-29-19-10-7-14(23)11-16(19)22(2,3)4/h7-12H,5-6,13H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide?
N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide has a molecular weight of 481.82 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide is sourced from PubChem (CID 17174600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).