2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide

C18H22N2O — CID 81112326

IUPAC2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CC3CCC2C3)c1
InChIInChI=1S/C18H22N2O/c1-12-4-6-14(3-2-8-19)16(9-12)18(21)20-17-11-13-5-7-15(17)10-13/h4,6,9,13,15,17H,5,7-8,10-11,19H2,1H3,(H,20,21)
InChIKeyZUKLQHSIDRRZHP-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.22
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide

2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide (PubChem CID 81112326) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide
PubChem CID81112326
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CC3CCC2C3)c1
InChIInChI=1S/C18H22N2O/c1-12-4-6-14(3-2-8-19)16(9-12)18(21)20-17-11-13-5-7-15(17)10-13/h4,6,9,13,15,17H,5,7-8,10-11,19H2,1H3,(H,20,21)
InChIKeyZUKLQHSIDRRZHP-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide (CID 81112326) is 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide is Cc1ccc(C#CCN)c(C(=O)NC2CC3CCC2C3)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide?
The InChIKey is ZUKLQHSIDRRZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-12-4-6-14(3-2-8-19)16(9-12)18(21)20-17-11-13-5-7-15(17)10-13/h4,6,9,13,15,17H,5,7-8,10-11,19H2,1H3,(H,20,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide has a molecular weight of 282.39 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide is sourced from PubChem (CID 81112326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).