1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine

C17H21N3 — CID 168894211

IUPAC1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine
SMILES[H]/N=C(\C1CCCCC1)n1ccc(C#CC2CC2)c/c1=N\[H]
InChIInChI=1S/C17H21N3/c18-16-12-14(9-8-13-6-7-13)10-11-20(16)17(19)15-4-2-1-3-5-15/h10-13,15,18-19H,1-7H2/b18-16+,19-17+
InChIKeyIGSUQEHUANVQPW-YWNVXTCZSA-N
MW267.38 g/mol
LogP3.13
Rot. Bonds1

About 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine

1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine (PubChem CID 168894211) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine.

Molecular Properties

Compound Name1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine
PubChem CID168894211
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine
SMILES[H]/N=C(\C1CCCCC1)n1ccc(C#CC2CC2)c/c1=N\[H]
InChIInChI=1S/C17H21N3/c18-16-12-14(9-8-13-6-7-13)10-11-20(16)17(19)15-4-2-1-3-5-15/h10-13,15,18-19H,1-7H2/b18-16+,19-17+
InChIKeyIGSUQEHUANVQPW-YWNVXTCZSA-N
XLogP3.13
TPSA52.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine?
The IUPAC name of 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine (CID 168894211) is 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine.
What is the SMILES notation for 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine?
The canonical SMILES for 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine is [H]/N=C(\C1CCCCC1)n1ccc(C#CC2CC2)c/c1=N\[H].
What is the InChIKey of 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine?
The InChIKey is IGSUQEHUANVQPW-YWNVXTCZSA-N. The full InChI is InChI=1S/C17H21N3/c18-16-12-14(9-8-13-6-7-13)10-11-20(16)17(19)15-4-2-1-3-5-15/h10-13,15,18-19H,1-7H2/b18-16+,19-17+.
What are the key properties of 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine?
1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine has a molecular weight of 267.38 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarboximidoyl)-4-(2-cyclopropylethynyl)pyridin-2-imine is sourced from PubChem (CID 168894211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).