4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine

C21H32N4 — CID 139426731

IUPAC4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine
SMILESC=C/N=C1/C(NC2CCC(N)CC2)=CC(C2CCCCC2)=C/C1=N\C
InChIInChI=1S/C21H32N4/c1-3-24-21-19(23-2)13-16(15-7-5-4-6-8-15)14-20(21)25-18-11-9-17(22)10-12-18/h3,13-15,17-18,25H,1,4-12,22H2,2H3/b23-19+,24-21+
InChIKeyIIQLEKNCUFBAOG-XGXYRHPYSA-N
MW340.51 g/mol
LogP3.91
Rot. Bonds4

About 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine

4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine (PubChem CID 139426731) has the molecular formula C21H32N4 and a molecular weight of 340.51 g/mol. Its IUPAC name is 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine
PubChem CID139426731
Molecular FormulaC21H32N4
Molecular Weight340.51 g/mol
Exact Mass340.26
IUPAC Name4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine
SMILESC=C/N=C1/C(NC2CCC(N)CC2)=CC(C2CCCCC2)=C/C1=N\C
InChIInChI=1S/C21H32N4/c1-3-24-21-19(23-2)13-16(15-7-5-4-6-8-15)14-20(21)25-18-11-9-17(22)10-12-18/h3,13-15,17-18,25H,1,4-12,22H2,2H3/b23-19+,24-21+
InChIKeyIIQLEKNCUFBAOG-XGXYRHPYSA-N
XLogP3.91
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine 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 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine (CID 139426731) is 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine is C=C/N=C1/C(NC2CCC(N)CC2)=CC(C2CCCCC2)=C/C1=N\C.
What is the InChIKey of 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine?
The InChIKey is IIQLEKNCUFBAOG-XGXYRHPYSA-N. The full InChI is InChI=1S/C21H32N4/c1-3-24-21-19(23-2)13-16(15-7-5-4-6-8-15)14-20(21)25-18-11-9-17(22)10-12-18/h3,13-15,17-18,25H,1,4-12,22H2,2H3/b23-19+,24-21+.
What are the key properties of 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine?
4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine has a molecular weight of 340.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 139426731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).