1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine

C23H43N3O2 — CID 22974457

IUPAC1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine
SMILESC=C(C)OCOCCCCCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C23H43N3O2/c1-20(2)28-19-27-18-12-4-3-11-17-24-23(25-21-13-7-5-8-14-21)26-22-15-9-6-10-16-22/h21-22H,1,3-19H2,2H3,(H2,24,25,26)
InChIKeyDTZDFKUNRFHDLC-UHFFFAOYSA-N
MW393.62 g/mol
LogP5.27
Rot. Bonds12

About 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine

1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine (PubChem CID 22974457) has the molecular formula C23H43N3O2 and a molecular weight of 393.62 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine
PubChem CID22974457
Molecular FormulaC23H43N3O2
Molecular Weight393.62 g/mol
Exact Mass393.34
IUPAC Name1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine
SMILESC=C(C)OCOCCCCCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C23H43N3O2/c1-20(2)28-19-27-18-12-4-3-11-17-24-23(25-21-13-7-5-8-14-21)26-22-15-9-6-10-16-22/h21-22H,1,3-19H2,2H3,(H2,24,25,26)
InChIKeyDTZDFKUNRFHDLC-UHFFFAOYSA-N
XLogP5.27
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine
CID 20762626
1,3-dicyclohexyl-2-octylguanidine;hydrochloride
CID 14771737
1,3-dicyclohexyl-2-pentylguanidine
CID 118030780
1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 110957459
1-amino-3-cyclohexyl-2-(3-methylsulfanylpropyl)guanidine
CID 104886471
1,3-dicyclohexyl-2-(2-hydroxyethyl)guanidine
CID 122691164
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
1-cyclohexyl-2-octylguanidine
CID 113337391
1,3-dicyclohexyl-2-[2-(cyclohexylamino)ethyl]guanidine
CID 129246032
ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
CID 110992531
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
1,3-dicyclohexyl-2-[6-[6-[(N,N'-dicyclohexylcarbamimidoyl)amino]hexylamino]hexyl]guanidine
CID 176523791

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine?
The IUPAC name of 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine (CID 22974457) is 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine.
What is the SMILES notation for 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine?
The canonical SMILES for 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine is C=C(C)OCOCCCCCCN=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine?
The InChIKey is DTZDFKUNRFHDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O2/c1-20(2)28-19-27-18-12-4-3-11-17-24-23(25-21-13-7-5-8-14-21)26-22-15-9-6-10-16-22/h21-22H,1,3-19H2,2H3,(H2,24,25,26).
What are the key properties of 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine?
1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine has a molecular weight of 393.62 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine is sourced from PubChem (CID 22974457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).