3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile

C15H19N3O — CID 116837641

IUPAC3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
SMILESCN1CCC(C2COc3ccc(C#N)cc3N2)CC1
InChIInChI=1S/C15H19N3O/c1-18-6-4-12(5-7-18)14-10-19-15-3-2-11(9-16)8-13(15)17-14/h2-3,8,12,14,17H,4-7,10H2,1H3
InChIKeyHGXUVNWGWHKCCU-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.07
Rot. Bonds1

About 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile

3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile (PubChem CID 116837641) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
PubChem CID116837641
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
SMILESCN1CCC(C2COc3ccc(C#N)cc3N2)CC1
InChIInChI=1S/C15H19N3O/c1-18-6-4-12(5-7-18)14-10-19-15-3-2-11(9-16)8-13(15)17-14/h2-3,8,12,14,17H,4-7,10H2,1H3
InChIKeyHGXUVNWGWHKCCU-UHFFFAOYSA-N
XLogP2.07
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837543
3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837628
3-pyridin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837631
2,2-dioxo-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine-7-carbonitrile
CID 84633713
3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837632
6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116837330
3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 84620168
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 84622820
4-methyl-3-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 62105197
3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
2,3-dihydro-1,4-benzodioxine-6-carbonitrile;ethane;ethanol;3-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-oxazolidin-2-one
CID 144663442
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile (CID 116837641) is 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile is CN1CCC(C2COc3ccc(C#N)cc3N2)CC1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The InChIKey is HGXUVNWGWHKCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-18-6-4-12(5-7-18)14-10-19-15-3-2-11(9-16)8-13(15)17-14/h2-3,8,12,14,17H,4-7,10H2,1H3.
What are the key properties of 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 116837641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).