1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide

C15H32IN3O2 — CID 111575872

IUPAC1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCOC1CCCCCC1.I
InChIInChI=1S/C15H31N3O2.HI/c1-2-19-12-7-10-17-15(16)18-11-13-20-14-8-5-3-4-6-9-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H
InChIKeyMHGVCVQAJWUONQ-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.67
Rot. Bonds9

About 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111575872) has the molecular formula C15H32IN3O2 and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111575872
Molecular FormulaC15H32IN3O2
Molecular Weight413.34 g/mol
Exact Mass413.15
IUPAC Name1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCOC1CCCCCC1.I
InChIInChI=1S/C15H31N3O2.HI/c1-2-19-12-7-10-17-15(16)18-11-13-20-14-8-5-3-4-6-9-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H
InChIKeyMHGVCVQAJWUONQ-UHFFFAOYSA-N
XLogP2.67
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
CID 111035473
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
2-(3-ethoxypropyl)-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056765
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
1-cyclopentyl-2-(3-ethoxypropyl)guanidine
CID 62364488
2-(3-ethoxypropyl)-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041849
1-(2-methoxyethyl)-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111464935
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
2-(3-cyclohexyloxypropyl)-1-cyclopropylguanidine
CID 110914060
N-(2-cyclohexyloxyethyl)-2-ethoxyacetamide
CID 61217692
1-(2-cyclohexylcyclopropyl)-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111819995
1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 111576213

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide (CID 111575872) is 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCC/N=C(\N)NCCOC1CCCCCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is MHGVCVQAJWUONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2.HI/c1-2-19-12-7-10-17-15(16)18-11-13-20-14-8-5-3-4-6-9-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 413.34 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111575872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).