3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one

C18H28N2O2 — CID 3101237

IUPAC3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCNC2=CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h7-8,19-20H,5-6,9-12H2,1-4H3
InChIKeyJBKAFDNXMNPBOO-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.71
Rot. Bonds5

About 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one

3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 3101237) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID3101237
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCNC2=CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h7-8,19-20H,5-6,9-12H2,1-4H3
InChIKeyJBKAFDNXMNPBOO-UHFFFAOYSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.71
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-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one (CID 3101237) is 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCCNC2=CC(=O)CC(C)(C)C2)C1.
What is the InChIKey of 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JBKAFDNXMNPBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h7-8,19-20H,5-6,9-12H2,1-4H3.
What are the key properties of 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 3101237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).