3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one

C14H20N2O2 — CID 3309409

IUPAC3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one
SMILESO=C1C=C(NCCNC2=CC(=O)CCC2)CCC1
InChIInChI=1S/C14H20N2O2/c17-13-5-1-3-11(9-13)15-7-8-16-12-4-2-6-14(18)10-12/h9-10,15-16H,1-8H2
InChIKeyIVZFHEUZJWNHRY-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.44
Rot. Bonds5

About 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one

3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one (PubChem CID 3309409) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one
PubChem CID3309409
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one
SMILESO=C1C=C(NCCNC2=CC(=O)CCC2)CCC1
InChIInChI=1S/C14H20N2O2/c17-13-5-1-3-11(9-13)15-7-8-16-12-4-2-6-14(18)10-12/h9-10,15-16H,1-8H2
InChIKeyIVZFHEUZJWNHRY-UHFFFAOYSA-N
XLogP1.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one?
The IUPAC name of 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one (CID 3309409) is 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one is O=C1C=C(NCCNC2=CC(=O)CCC2)CCC1.
What is the InChIKey of 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one?
The InChIKey is IVZFHEUZJWNHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-13-5-1-3-11(9-13)15-7-8-16-12-4-2-6-14(18)10-12/h9-10,15-16H,1-8H2.
What are the key properties of 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one?
3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 3309409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).