2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane

C18H30N2 — CID 145394940

IUPAC2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane
SMILESCC.CC(C1=CCCC=C1)N1CCC(C)(CC#N)CC1
InChIInChI=1S/C16H24N2.C2H6/c1-14(15-6-4-3-5-7-15)18-12-9-16(2,8-11-17)10-13-18;1-2/h4,6-7,14H,3,5,8-10,12-13H2,1-2H3;1-2H3
InChIKeyIBCIBYXAZFVCSJ-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.69
Rot. Bonds3

About 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane

2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane (PubChem CID 145394940) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane
PubChem CID145394940
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane
SMILESCC.CC(C1=CCCC=C1)N1CCC(C)(CC#N)CC1
InChIInChI=1S/C16H24N2.C2H6/c1-14(15-6-4-3-5-7-15)18-12-9-16(2,8-11-17)10-13-18;1-2/h4,6-7,14H,3,5,8-10,12-13H2,1-2H3;1-2H3
InChIKeyIBCIBYXAZFVCSJ-UHFFFAOYSA-N
XLogP4.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane?
The IUPAC name of 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane (CID 145394940) is 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane.
What is the SMILES notation for 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane?
The canonical SMILES for 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane is CC.CC(C1=CCCC=C1)N1CCC(C)(CC#N)CC1.
What is the InChIKey of 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane?
The InChIKey is IBCIBYXAZFVCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2.C2H6/c1-14(15-6-4-3-5-7-15)18-12-9-16(2,8-11-17)10-13-18;1-2/h4,6-7,14H,3,5,8-10,12-13H2,1-2H3;1-2H3.
What are the key properties of 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane?
2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane has a molecular weight of 274.45 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclohexa-1,5-dien-1-ylethyl)-4-methylpiperidin-4-yl]acetonitrile;ethane is sourced from PubChem (CID 145394940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).