4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide

C24H29BrN2O2 — CID 158634627

IUPAC4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)NC(C)(C)C)cc1.CC(C)(C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15NO.C11H14BrNO/c1-5-10-6-8-11(9-7-10)12(15)14-13(2,3)4;1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h1,6-9H,2-4H3,(H,14,15);4-7H,1-3H3,(H,13,14)
InChIKeyHZPRZZOUFBGWIY-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.17
Rot. Bonds2

About 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide

4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide (PubChem CID 158634627) has the molecular formula C24H29BrN2O2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide.

Molecular Properties

Compound Name4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide
PubChem CID158634627
Molecular FormulaC24H29BrN2O2
Molecular Weight457.41 g/mol
Exact Mass456.14
IUPAC Name4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)NC(C)(C)C)cc1.CC(C)(C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15NO.C11H14BrNO/c1-5-10-6-8-11(9-7-10)12(15)14-13(2,3)4;1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h1,6-9H,2-4H3,(H,14,15);4-7H,1-3H3,(H,13,14)
InChIKeyHZPRZZOUFBGWIY-UHFFFAOYSA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethynyl-N-methylbenzamide
CID 14596430
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-bromobenzamide
CID 55137937
4-bromo-N-(1-chloro-2-methylpropan-2-yl)benzamide
CID 114295185
N-tert-butyl-4-(125I)iodo(125I)benzamide
CID 177457231
4-bromo-N-(2-phenylpropan-2-yl)benzamide
CID 47444769
4-[4-(tert-butylcarbamoyl)benzoyl]benzoic acid
CID 10892724
N-tert-butyl-4-carbamothioylbenzamide
CID 24710015
4-[(2-bromo-2-methylpropanoyl)amino]-N-tert-butylbenzamide
CID 114327520
N-tert-butyl-4-[(dimethylamino)methyl]benzamide
CID 60699335
4-ethynylbenzoic acid;hydrochloride
CID 87425407
methyl 4-ethynylbenzoate
CID 640163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide?
The IUPAC name of 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide (CID 158634627) is 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide.
What is the SMILES notation for 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide?
The canonical SMILES for 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide is C#Cc1ccc(C(=O)NC(C)(C)C)cc1.CC(C)(C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide?
The InChIKey is HZPRZZOUFBGWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C11H14BrNO/c1-5-10-6-8-11(9-7-10)12(15)14-13(2,3)4;1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h1,6-9H,2-4H3,(H,14,15);4-7H,1-3H3,(H,13,14).
What are the key properties of 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide?
4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide has a molecular weight of 457.41 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide is sourced from PubChem (CID 158634627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).