N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide

C19H25N3O — CID 9248243

IUPACN-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
SMILESCN(C(=O)CN1CCc2ccccc2C1)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
InChIKeyJNPFTKQDGXBBDO-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.73
Rot. Bonds3

About N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide

N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide (PubChem CID 9248243) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
PubChem CID9248243
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
SMILESCN(C(=O)CN1CCc2ccccc2C1)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
InChIKeyJNPFTKQDGXBBDO-UHFFFAOYSA-N
XLogP2.73
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide (CID 9248243) is N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide is CN(C(=O)CN1CCc2ccccc2C1)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide?
The InChIKey is JNPFTKQDGXBBDO-UHFFFAOYSA-N. 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.
What are the key properties of N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide?
N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide has a molecular weight of 311.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide is sourced from PubChem (CID 9248243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).