4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide

C21H23NO — CID 132605228

IUPAC4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide
SMILESC#CC12CCC(C#Cc3ccc(C(=O)N(C)C)cc3)(CC1)CC2
InChIInChI=1S/C21H23NO/c1-4-20-11-14-21(15-12-20,16-13-20)10-9-17-5-7-18(8-6-17)19(23)22(2)3/h1,5-8H,11-16H2,2-3H3
InChIKeyZYXJPOGRMNHNCQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.71
Rot. Bonds1

About 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide

4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide (PubChem CID 132605228) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide
PubChem CID132605228
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide
SMILESC#CC12CCC(C#Cc3ccc(C(=O)N(C)C)cc3)(CC1)CC2
InChIInChI=1S/C21H23NO/c1-4-20-11-14-21(15-12-20,16-13-20)10-9-17-5-7-18(8-6-17)19(23)22(2)3/h1,5-8H,11-16H2,2-3H3
InChIKeyZYXJPOGRMNHNCQ-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-prop-1-ynylbenzamide
CID 89195364
N,N-dimethylmethanamine;4-hydroxy-N,N-dimethylbenzamide
CID 143686918
4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553574
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
4-[2-(1-adamantyl)ethynyl]benzoyl chloride
CID 86076473
4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553601
4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide
CID 71391064
N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 102635822
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
N-[4-(dimethylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 47198823
4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550004
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide (CID 132605228) is 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide is C#CC12CCC(C#Cc3ccc(C(=O)N(C)C)cc3)(CC1)CC2.
What is the InChIKey of 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide?
The InChIKey is ZYXJPOGRMNHNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-4-20-11-14-21(15-12-20,16-13-20)10-9-17-5-7-18(8-6-17)19(23)22(2)3/h1,5-8H,11-16H2,2-3H3.
What are the key properties of 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide?
4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide has a molecular weight of 305.42 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethynyl-1-bicyclo[2.2.2]octanyl)ethynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 132605228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).