1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C16H34IN3O — CID 111195433

IUPAC1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCC1CCCO1)NCC.I
InChIInChI=1S/C16H33N3O.HI/c1-4-6-7-9-14(3)19-16(17-5-2)18-12-11-15-10-8-13-20-15;/h14-15H,4-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyCNXSGRMTKOADGE-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.70
Rot. Bonds9

About 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111195433) has the molecular formula C16H34IN3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111195433
Molecular FormulaC16H34IN3O
Molecular Weight411.37 g/mol
Exact Mass411.17
IUPAC Name1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCC1CCCO1)NCC.I
InChIInChI=1S/C16H33N3O.HI/c1-4-6-7-9-14(3)19-16(17-5-2)18-12-11-15-10-8-13-20-15;/h14-15H,4-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyCNXSGRMTKOADGE-UHFFFAOYSA-N
XLogP3.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111203889
1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine
CID 95573142
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111779798
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111194919
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 110966472
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111190165
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine;hydroiodide
CID 111212872
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111762505
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111190166

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111195433) is 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N/CCC1CCCO1)NCC.I.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CNXSGRMTKOADGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O.HI/c1-4-6-7-9-14(3)19-16(17-5-2)18-12-11-15-10-8-13-20-15;/h14-15H,4-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 411.37 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111195433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).