1,3-dicyclohexyl-2-octylguanidine;hydrochloride

C21H42ClN3 — CID 14771737

IUPAC1,3-dicyclohexyl-2-octylguanidine;hydrochloride
SMILESCCCCCCCCN=C(NC1CCCCC1)NC1CCCCC1.Cl
InChIInChI=1S/C21H41N3.ClH/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);1H
InChIKeySHRPTKMGOUWHEM-UHFFFAOYSA-N
MW372.04 g/mol
LogP5.97
Rot. Bonds9

About 1,3-dicyclohexyl-2-octylguanidine;hydrochloride

1,3-dicyclohexyl-2-octylguanidine;hydrochloride (PubChem CID 14771737) has the molecular formula C21H42ClN3 and a molecular weight of 372.04 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-octylguanidine;hydrochloride.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-octylguanidine;hydrochloride
PubChem CID14771737
Molecular FormulaC21H42ClN3
Molecular Weight372.04 g/mol
Exact Mass371.31
IUPAC Name1,3-dicyclohexyl-2-octylguanidine;hydrochloride
SMILESCCCCCCCCN=C(NC1CCCCC1)NC1CCCCC1.Cl
InChIInChI=1S/C21H41N3.ClH/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);1H
InChIKeySHRPTKMGOUWHEM-UHFFFAOYSA-N
XLogP5.97
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.04
LogP ≤ 55.97
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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Related Compounds

1,3-dicyclohexyl-2-pentylguanidine
CID 118030780
2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine
CID 20762626
1-cyclohexyl-2-octylguanidine
CID 113337391
1-ethyl-2-hexyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190892
butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine
CID 169432043
1,3-dicyclohexyl-2-(2-hydroxyethyl)guanidine
CID 122691164
2-butyl-1-cyclohexyl-3-[3-(3,4-dimethylpentan-2-yl)cyclohexyl]guanidine
CID 123256377
1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine
CID 22974457
N-cyclopentyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129988
1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 110957459
1,3-dicyclohexyl-2-[2-(cyclohexylamino)ethyl]guanidine
CID 129246032
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2-octylguanidine;hydrochloride?
The IUPAC name of 1,3-dicyclohexyl-2-octylguanidine;hydrochloride (CID 14771737) is 1,3-dicyclohexyl-2-octylguanidine;hydrochloride.
What is the SMILES notation for 1,3-dicyclohexyl-2-octylguanidine;hydrochloride?
The canonical SMILES for 1,3-dicyclohexyl-2-octylguanidine;hydrochloride is CCCCCCCCN=C(NC1CCCCC1)NC1CCCCC1.Cl.
What is the InChIKey of 1,3-dicyclohexyl-2-octylguanidine;hydrochloride?
The InChIKey is SHRPTKMGOUWHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3.ClH/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);1H.
What are the key properties of 1,3-dicyclohexyl-2-octylguanidine;hydrochloride?
1,3-dicyclohexyl-2-octylguanidine;hydrochloride has a molecular weight of 372.04 g/mol, XLogP of 5.97, 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;hydrochloride is sourced from PubChem (CID 14771737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).