1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine

C20H31N3 — CID 123994972

IUPAC1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine
SMILESC1=CCC=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=C1
InChIInChI=1S/C20H31N3/c1-2-6-12-17(11-5-1)21-20(22-18-13-7-3-8-14-18)23-19-15-9-4-10-16-19/h1,5-6,11-12,18-19H,2-4,7-10,13-16H2,(H2,21,22,23)
InChIKeyNVHLICNFOQRLLY-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.59
Rot. Bonds3

About 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine

1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine (PubChem CID 123994972) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine.

Molecular Properties

Compound Name1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine
PubChem CID123994972
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine
SMILESC1=CCC=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=C1
InChIInChI=1S/C20H31N3/c1-2-6-12-17(11-5-1)21-20(22-18-13-7-3-8-14-18)23-19-15-9-4-10-16-19/h1,5-6,11-12,18-19H,2-4,7-10,13-16H2,(H2,21,22,23)
InChIKeyNVHLICNFOQRLLY-UHFFFAOYSA-N
XLogP4.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.59
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'}

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Related Compounds

1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine
CID 123185498
1-Cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine
CID 123300544

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine?
The IUPAC name of 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine (CID 123994972) is 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine.
What is the SMILES notation for 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine?
The canonical SMILES for 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine is C1=CCC=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=C1.
What is the InChIKey of 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine?
The InChIKey is NVHLICNFOQRLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-2-6-12-17(11-5-1)21-20(22-18-13-7-3-8-14-18)23-19-15-9-4-10-16-19/h1,5-6,11-12,18-19H,2-4,7-10,13-16H2,(H2,21,22,23).
What are the key properties of 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine?
1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine has a molecular weight of 313.49 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine is sourced from PubChem (CID 123994972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).