N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide

C23H29BrN2O3 — CID 17194089

IUPACN-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C23H29BrN2O3/c1-15(2)12-21(27)25-17-7-9-18(10-8-17)26-22(28)14-29-20-11-6-16(13-19(20)24)23(3,4)5/h6-11,13,15H,12,14H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyGYCXDVWADIWITD-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.75
Rot. Bonds7

About N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide

N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide (PubChem CID 17194089) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
PubChem CID17194089
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC NameN-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C23H29BrN2O3/c1-15(2)12-21(27)25-17-7-9-18(10-8-17)26-22(28)14-29-20-11-6-16(13-19(20)24)23(3,4)5/h6-11,13,15H,12,14H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyGYCXDVWADIWITD-UHFFFAOYSA-N
XLogP5.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
2-(2-bromo-4-tert-butylphenoxy)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 17350184
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202547
N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
CID 17194079
N-[4-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-tert-butylphenoxy)acetamide
CID 17350095
3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide
CID 54780608
2-(2-bromo-4-tert-butylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100513139
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
CID 54855870
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[9-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]fluoren-9-yl]phenyl]acetamide
CID 17350672
2-(2-bromo-4-tert-butylphenoxy)-N-(2-propan-2-yloxyphenyl)acetamide
CID 17150986
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17350098
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231891

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide (CID 17194089) is N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1.
What is the InChIKey of N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is GYCXDVWADIWITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-15(2)12-21(27)25-17-7-9-18(10-8-17)26-22(28)14-29-20-11-6-16(13-19(20)24)23(3,4)5/h6-11,13,15H,12,14H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 461.40 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 17194089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).