3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide

C18H17BrN2O — CID 1014173

IUPAC3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C18H17BrN2O/c1-18(2,3)15-8-7-13(10-16(15)19)17(22)21-14-6-4-5-12(9-14)11-20/h4-10H,1-3H3,(H,21,22)
InChIKeyJQLDSQZFCUCFDI-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.87
Rot. Bonds2

About 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide

3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide (PubChem CID 1014173) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide
PubChem CID1014173
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C18H17BrN2O/c1-18(2,3)15-8-7-13(10-16(15)19)17(22)21-14-6-4-5-12(9-14)11-20/h4-10H,1-3H3,(H,21,22)
InChIKeyJQLDSQZFCUCFDI-UHFFFAOYSA-N
XLogP4.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3950836
4-bromo-N-(3-cyanophenyl)-3-fluorobenzamide
CID 47421832
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
N-(3-cyanophenyl)-4-(methylamino)benzamide
CID 62166375
N-(3-cyanophenyl)-4-[(E)-4,4-dimethylpent-2-en-2-yl]benzamide
CID 11381576
3-bromo-N-(3-cyanophenyl)-5-methylbenzamide
CID 113460579
N-(3-cyanophenyl)-4-iodobenzamide
CID 875242
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
4-bromo-N-(3-cyanophenyl)-3,5-dimethoxybenzamide
CID 9083182
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide?
The IUPAC name of 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide (CID 1014173) is 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide.
What is the SMILES notation for 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide?
The canonical SMILES for 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide?
The InChIKey is JQLDSQZFCUCFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c1-18(2,3)15-8-7-13(10-16(15)19)17(22)21-14-6-4-5-12(9-14)11-20/h4-10H,1-3H3,(H,21,22).
What are the key properties of 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide?
3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide has a molecular weight of 357.25 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-N-(3-cyanophenyl)benzamide is sourced from PubChem (CID 1014173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).