1,3-dicyclohexyl-2-octylguanidine

C21H41N3 — CID 14771736

IUPAC1,3-dicyclohexyl-2-octylguanidine
SMILESCCCCCCCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C21H41N3/c1-2-3-4-5-6-13-18-22-21(23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h19-20H,2-18H2,1H3,(H2,22,23,24)
InChIKeyPVRBXFHOGJIIQT-UHFFFAOYSA-N
MW335.58 g/mol
LogP5.55
Rot. Bonds9

About 1,3-dicyclohexyl-2-octylguanidine

1,3-dicyclohexyl-2-octylguanidine (PubChem CID 14771736) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-octylguanidine.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-octylguanidine
PubChem CID14771736
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name1,3-dicyclohexyl-2-octylguanidine
SMILESCCCCCCCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C21H41N3/c1-2-3-4-5-6-13-18-22-21(23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h19-20H,2-18H2,1H3,(H2,22,23,24)
InChIKeyPVRBXFHOGJIIQT-UHFFFAOYSA-N
XLogP5.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2-octylguanidine?
The IUPAC name of 1,3-dicyclohexyl-2-octylguanidine (CID 14771736) is 1,3-dicyclohexyl-2-octylguanidine.
What is the SMILES notation for 1,3-dicyclohexyl-2-octylguanidine?
The canonical SMILES for 1,3-dicyclohexyl-2-octylguanidine is CCCCCCCCN=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-2-octylguanidine?
The InChIKey is PVRBXFHOGJIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3/c1-2-3-4-5-6-13-18-22-21(23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h19-20H,2-18H2,1H3,(H2,22,23,24).
What are the key properties of 1,3-dicyclohexyl-2-octylguanidine?
1,3-dicyclohexyl-2-octylguanidine has a molecular weight of 335.58 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-2-octylguanidine is sourced from PubChem (CID 14771736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).