N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide

C19H15NO — CID 59266301

IUPACN-(3,4-diethynylphenyl)-3,5-dimethylbenzamide
SMILESC#Cc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1C#C
InChIInChI=1S/C19H15NO/c1-5-15-7-8-18(12-16(15)6-2)20-19(21)17-10-13(3)9-14(4)11-17/h1-2,7-12H,3-4H3,(H,20,21)
InChIKeyKBJGEWOMSZAIPR-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.52
Rot. Bonds2

About N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide

N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide (PubChem CID 59266301) has the molecular formula C19H15NO and a molecular weight of 273.33 g/mol. Its IUPAC name is N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(3,4-diethynylphenyl)-3,5-dimethylbenzamide
PubChem CID59266301
Molecular FormulaC19H15NO
Molecular Weight273.33 g/mol
Exact Mass273.12
IUPAC NameN-(3,4-diethynylphenyl)-3,5-dimethylbenzamide
SMILESC#Cc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1C#C
InChIInChI=1S/C19H15NO/c1-5-15-7-8-18(12-16(15)6-2)20-19(21)17-10-13(3)9-14(4)11-17/h1-2,7-12H,3-4H3,(H,20,21)
InChIKeyKBJGEWOMSZAIPR-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide
CID 104854750
N-(4-amino-3-bromophenyl)-3,5-dimethylbenzamide
CID 82862075
N-(3-bromo-4-fluorophenyl)-3,5-dimethylbenzamide
CID 104779493
N-[4-(dimethylamino)phenyl]-3,5-dimethylbenzamide
CID 918563
N-(3-acetylphenyl)-3,5-dimethylbenzamide
CID 969392
N-(3-chloro-4-fluorophenyl)-3,5-dimethylbenzamide
CID 918547
N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 122419174
N-(1H-indazol-6-yl)-3,5-dimethylbenzamide
CID 36560760
4-[(3,5-dimethylbenzoyl)amino]pyridine-2-carboxylic acid
CID 63651310
N-(4-aminophenyl)-3-fluoro-5-methylbenzamide
CID 113265229
N-(3,4-dipropoxyphenyl)-3,5-dimethylbenzamide
CID 7924147
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide?
The IUPAC name of N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide (CID 59266301) is N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide.
What is the SMILES notation for N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide?
The canonical SMILES for N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide is C#Cc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1C#C.
What is the InChIKey of N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide?
The InChIKey is KBJGEWOMSZAIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO/c1-5-15-7-8-18(12-16(15)6-2)20-19(21)17-10-13(3)9-14(4)11-17/h1-2,7-12H,3-4H3,(H,20,21).
What are the key properties of N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide?
N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide has a molecular weight of 273.33 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide is sourced from PubChem (CID 59266301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).