3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one

C20H36N2O2 — CID 91506659

IUPAC3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one
SMILESCC=C(CCCCC)CC(=O)N1CCCCC1CN1CCOCC1
InChIInChI=1S/C20H36N2O2/c1-3-5-6-9-18(4-2)16-20(23)22-11-8-7-10-19(22)17-21-12-14-24-15-13-21/h4,19H,3,5-17H2,1-2H3
InChIKeyVNJUZUYSDIWQRZ-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.62
Rot. Bonds8

About 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one

3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one (PubChem CID 91506659) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one.

Molecular Properties

Compound Name3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one
PubChem CID91506659
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Name3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one
SMILESCC=C(CCCCC)CC(=O)N1CCCCC1CN1CCOCC1
InChIInChI=1S/C20H36N2O2/c1-3-5-6-9-18(4-2)16-20(23)22-11-8-7-10-19(22)17-21-12-14-24-15-13-21/h4,19H,3,5-17H2,1-2H3
InChIKeyVNJUZUYSDIWQRZ-UHFFFAOYSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one?
The IUPAC name of 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one (CID 91506659) is 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one.
What is the SMILES notation for 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one?
The canonical SMILES for 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one is CC=C(CCCCC)CC(=O)N1CCCCC1CN1CCOCC1.
What is the InChIKey of 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one?
The InChIKey is VNJUZUYSDIWQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-3-5-6-9-18(4-2)16-20(23)22-11-8-7-10-19(22)17-21-12-14-24-15-13-21/h4,19H,3,5-17H2,1-2H3.
What are the key properties of 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one?
3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one has a molecular weight of 336.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]octan-1-one is sourced from PubChem (CID 91506659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).