1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane

C14H25NO — CID 143873374

IUPAC1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane
SMILESCC.CCN(CC)C1=C(C(C)=O)C=CCC1
InChIInChI=1S/C12H19NO.C2H6/c1-4-13(5-2)12-9-7-6-8-11(12)10(3)14;1-2/h6,8H,4-5,7,9H2,1-3H3;1-2H3
InChIKeyXDBVWPOIGVIBEK-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane

1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane (PubChem CID 143873374) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane
PubChem CID143873374
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane
SMILESCC.CCN(CC)C1=C(C(C)=O)C=CCC1
InChIInChI=1S/C12H19NO.C2H6/c1-4-13(5-2)12-9-7-6-8-11(12)10(3)14;1-2/h6,8H,4-5,7,9H2,1-3H3;1-2H3
InChIKeyXDBVWPOIGVIBEK-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane?
The IUPAC name of 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane (CID 143873374) is 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane?
The canonical SMILES for 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane is CC.CCN(CC)C1=C(C(C)=O)C=CCC1.
What is the InChIKey of 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane?
The InChIKey is XDBVWPOIGVIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C2H6/c1-4-13(5-2)12-9-7-6-8-11(12)10(3)14;1-2/h6,8H,4-5,7,9H2,1-3H3;1-2H3.
What are the key properties of 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane?
1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane has a molecular weight of 223.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane is sourced from PubChem (CID 143873374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).