3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile

C16H20N2O2 — CID 53150829

IUPAC3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile
SMILESCOCCC1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H20N2O2/c1-20-10-7-13-5-8-18(9-6-13)16(19)15-4-2-3-14(11-15)12-17/h2-4,11,13H,5-10H2,1H3
InChIKeyIMDQPMUAFFHINI-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.45
Rot. Bonds4

About 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile

3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 53150829) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID53150829
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile
SMILESCOCCC1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H20N2O2/c1-20-10-7-13-5-8-18(9-6-13)16(19)15-4-2-3-14(11-15)12-17/h2-4,11,13H,5-10H2,1H3
InChIKeyIMDQPMUAFFHINI-UHFFFAOYSA-N
XLogP2.45
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile (CID 53150829) is 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile is COCCC1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is IMDQPMUAFFHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-20-10-7-13-5-8-18(9-6-13)16(19)15-4-2-3-14(11-15)12-17/h2-4,11,13H,5-10H2,1H3.
What are the key properties of 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile?
3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 53150829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).