5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide

C29H33BrN2O3 — CID 17235080

IUPAC5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33BrN2O3/c1-19(2)16-17-35-26-15-10-22(30)18-25(26)28(34)32-24-13-11-23(12-14-24)31-27(33)20-6-8-21(9-7-20)29(3,4)5/h6-15,18-19H,16-17H2,1-5H3,(H,31,33)(H,32,34)
InChIKeyQLSDBFVKFYTNFJ-UHFFFAOYSA-N
MW537.50 g/mol
LogP7.68
Rot. Bonds8

About 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17235080) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide
PubChem CID17235080
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC Name5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33BrN2O3/c1-19(2)16-17-35-26-15-10-22(30)18-25(26)28(34)32-24-13-11-23(12-14-24)31-27(33)20-6-8-21(9-7-20)29(3,4)5/h6-15,18-19H,16-17H2,1-5H3,(H,31,33)(H,32,34)
InChIKeyQLSDBFVKFYTNFJ-UHFFFAOYSA-N
XLogP7.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylphenyl)-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350697
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17235078
5-bromo-2-(3-methylbutoxy)-N-phenylbenzamide
CID 17350689
5-bromo-N-[4-(2-methoxyethoxy)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350835
5-bromo-N-(4-cyanophenyl)-2-(3-methylbutoxy)benzamide
CID 17350704
5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide
CID 17050851
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
4-tert-butyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 4944053
N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17046423
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
CID 17350925
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide (CID 17235080) is 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is QLSDBFVKFYTNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c1-19(2)16-17-35-26-15-10-22(30)18-25(26)28(34)32-24-13-11-23(12-14-24)31-27(33)20-6-8-21(9-7-20)29(3,4)5/h6-15,18-19H,16-17H2,1-5H3,(H,31,33)(H,32,34).
What are the key properties of 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 537.50 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17235080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).