3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide

C28H30Br2N2O2 — CID 3950836

IUPAC3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)cc1Br
InChIInChI=1S/C28H30Br2N2O2/c1-27(2,3)21-13-7-17(15-23(21)29)25(33)31-19-9-11-20(12-10-19)32-26(34)18-8-14-22(24(30)16-18)28(4,5)6/h7-16H,1-6H3,(H,31,33)(H,32,34)
InChIKeyIAKCPALICRKXQT-UHFFFAOYSA-N
MW586.37 g/mol
LogP8.31
Rot. Bonds4

About 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide

3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide (PubChem CID 3950836) has the molecular formula C28H30Br2N2O2 and a molecular weight of 586.37 g/mol. Its IUPAC name is 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
PubChem CID3950836
Molecular FormulaC28H30Br2N2O2
Molecular Weight586.37 g/mol
Exact Mass584.07
IUPAC Name3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)cc1Br
InChIInChI=1S/C28H30Br2N2O2/c1-27(2,3)21-13-7-17(15-23(21)29)25(33)31-19-9-11-20(12-10-19)32-26(34)18-8-14-22(24(30)16-18)28(4,5)6/h7-16H,1-6H3,(H,31,33)(H,32,34)
InChIKeyIAKCPALICRKXQT-UHFFFAOYSA-N
XLogP8.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.37
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide
CID 1014173
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CID 81471558
4-bromo-3-methyl-N-(4-methylphenyl)benzamide
CID 113396750
3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
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3-bromo-4-tert-butyl-N-heptylbenzamide
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3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
3-bromo-4-tert-butyl-N'-(2-iodobenzoyl)benzohydrazide
CID 3399843
N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17073921
4-bromo-N-[4-(1,1-difluoroethoxy)phenyl]-3-methylbenzamide
CID 145388897
3-bromo-4-methyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 17340213
N-(4-acetylphenyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355171
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide?
The IUPAC name of 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide (CID 3950836) is 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide?
The InChIKey is IAKCPALICRKXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Br2N2O2/c1-27(2,3)21-13-7-17(15-23(21)29)25(33)31-19-9-11-20(12-10-19)32-26(34)18-8-14-22(24(30)16-18)28(4,5)6/h7-16H,1-6H3,(H,31,33)(H,32,34).
What are the key properties of 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide?
3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide has a molecular weight of 586.37 g/mol, XLogP of 8.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 3950836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).