1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine

C17H37N3O2 — CID 111084645

IUPAC1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
SMILESCCCCCCCCOCCC/N=C(\N)NCCCOCC
InChIInChI=1S/C17H37N3O2/c1-3-5-6-7-8-9-14-22-16-11-13-20-17(18)19-12-10-15-21-4-2/h3-16H2,1-2H3,(H3,18,19,20)
InChIKeyCTNLENGWVHTJAA-UHFFFAOYSA-N
MW315.50 g/mol
LogP3.08
Rot. Bonds16

About 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine

1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine (PubChem CID 111084645) has the molecular formula C17H37N3O2 and a molecular weight of 315.50 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
PubChem CID111084645
Molecular FormulaC17H37N3O2
Molecular Weight315.50 g/mol
Exact Mass315.29
IUPAC Name1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
SMILESCCCCCCCCOCCC/N=C(\N)NCCCOCC
InChIInChI=1S/C17H37N3O2/c1-3-5-6-7-8-9-14-22-16-11-13-20-17(18)19-12-10-15-21-4-2/h3-16H2,1-2H3,(H3,18,19,20)
InChIKeyCTNLENGWVHTJAA-UHFFFAOYSA-N
XLogP3.08
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
2-[3-(2-methoxyethoxy)propyl]-1-octylguanidine
CID 111035798
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018541
1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035993
2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
CID 111035473
1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111575872

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine (CID 111084645) is 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine is CCCCCCCCOCCC/N=C(\N)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine?
The InChIKey is CTNLENGWVHTJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O2/c1-3-5-6-7-8-9-14-22-16-11-13-20-17(18)19-12-10-15-21-4-2/h3-16H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine?
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine has a molecular weight of 315.50 g/mol, XLogP of 3.08, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine is sourced from PubChem (CID 111084645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).