1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C16H34IN3O — CID 111203889

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)NC(C)CCC(C)C.I
InChIInChI=1S/C16H33N3O.HI/c1-5-17-16(19-14(4)9-8-13(2)3)18-11-10-15-7-6-12-20-15;/h13-15H,5-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyPQHOBTIAFLMPFB-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.55
Rot. Bonds8

About 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111203889) has the molecular formula C16H34IN3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111203889
Molecular FormulaC16H34IN3O
Molecular Weight411.37 g/mol
Exact Mass411.17
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)NC(C)CCC(C)C.I
InChIInChI=1S/C16H33N3O.HI/c1-5-17-16(19-14(4)9-8-13(2)3)18-11-10-15-7-6-12-20-15;/h13-15H,5-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyPQHOBTIAFLMPFB-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111195433
1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 110966472
1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine
CID 95573142
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111190165
1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018751
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111190166
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111575456
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111779798
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111773386
1-ethyl-2-[2-(oxolan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111875612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111203889) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC1CCCO1)NC(C)CCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PQHOBTIAFLMPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O.HI/c1-5-17-16(19-14(4)9-8-13(2)3)18-11-10-15-7-6-12-20-15;/h13-15H,5-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 411.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111203889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).