N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C19H26N3O+ — CID 9248242

IUPACN-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCN(C(=O)C[NH+]1CCc2ccccc2C1)C1(C#N)CCCCC1
InChIInChI=1S/C19H25N3O/c1-21(19(15-20)10-5-2-6-11-19)18(23)14-22-12-9-16-7-3-4-8-17(16)13-22/h3-4,7-8H,2,5-6,9-14H2,1H3/p+1
InChIKeyJNPFTKQDGXBBDO-UHFFFAOYSA-O
MW312.44 g/mol
LogP1.31
Rot. Bonds3

About N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 9248242) has the molecular formula C19H26N3O+ and a molecular weight of 312.44 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID9248242
Molecular FormulaC19H26N3O+
Molecular Weight312.44 g/mol
Exact Mass312.21
IUPAC NameN-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCN(C(=O)C[NH+]1CCc2ccccc2C1)C1(C#N)CCCCC1
InChIInChI=1S/C19H25N3O/c1-21(19(15-20)10-5-2-6-11-19)18(23)14-22-12-9-16-7-3-4-8-17(16)13-22/h3-4,7-8H,2,5-6,9-14H2,1H3/p+1
InChIKeyJNPFTKQDGXBBDO-UHFFFAOYSA-O
XLogP1.31
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 9248242) is N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is CN(C(=O)C[NH+]1CCc2ccccc2C1)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is JNPFTKQDGXBBDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O/c1-21(19(15-20)10-5-2-6-11-19)18(23)14-22-12-9-16-7-3-4-8-17(16)13-22/h3-4,7-8H,2,5-6,9-14H2,1H3/p+1.
What are the key properties of N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 312.44 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 9248242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).