2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

C20H26N4O2 — CID 170908174

IUPAC2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CC(=O)C(C#N)=C(NCCNC2=C(C#N)C(=O)CC(C)(C)C2)C1
InChIInChI=1S/C20H26N4O2/c1-19(2)7-15(13(11-21)17(25)9-19)23-5-6-24-16-8-20(3,4)10-18(26)14(16)12-22/h23-24H,5-10H2,1-4H3
InChIKeyXTLOAMTUZUGACR-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.50
Rot. Bonds5

About 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 170908174) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID170908174
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CC(=O)C(C#N)=C(NCCNC2=C(C#N)C(=O)CC(C)(C)C2)C1
InChIInChI=1S/C20H26N4O2/c1-19(2)7-15(13(11-21)17(25)9-19)23-5-6-24-16-8-20(3,4)10-18(26)14(16)12-22/h23-24H,5-10H2,1-4H3
InChIKeyXTLOAMTUZUGACR-UHFFFAOYSA-N
XLogP2.50
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 170908174) is 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is CC1(C)CC(=O)C(C#N)=C(NCCNC2=C(C#N)C(=O)CC(C)(C)C2)C1.
What is the InChIKey of 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is XTLOAMTUZUGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-19(2)7-15(13(11-21)17(25)9-19)23-5-6-24-16-8-20(3,4)10-18(26)14(16)12-22/h23-24H,5-10H2,1-4H3.
What are the key properties of 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 354.45 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 170908174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).