1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine

C19H31N3 — CID 123300544

IUPAC1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine
SMILESC1=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=CCC1
InChIInChI=1S/C19H31N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h4,10-11,17-18H,1-3,5-9,12-15H2,(H2,20,21,22)
InChIKeyVTQGRKNHJXOBIJ-UHFFFAOYSA-N
MW301.48 g/mol
LogP4.42
Rot. Bonds3

About 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine

1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine (PubChem CID 123300544) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine
PubChem CID123300544
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine
SMILESC1=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=CCC1
InChIInChI=1S/C19H31N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h4,10-11,17-18H,1-3,5-9,12-15H2,(H2,20,21,22)
InChIKeyVTQGRKNHJXOBIJ-UHFFFAOYSA-N
XLogP4.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine
CID 123185498
1-Cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine
CID 123994972
2-N-cyclohexa-2,4-dien-1-yl-6-N-(cyclohexen-1-yl)-1,2,3,4-tetrahydropyridine-2,6-diamine
CID 169687020
1,2-Dicyclohexylguanidine;2-methylbicyclo[2.2.0]hexa-1(4),2,5-triene
CID 20043580

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine (CID 123300544) is 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine is C1=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=CCC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine?
The InChIKey is VTQGRKNHJXOBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h4,10-11,17-18H,1-3,5-9,12-15H2,(H2,20,21,22).
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine?
1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine has a molecular weight of 301.48 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine is sourced from PubChem (CID 123300544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).