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

C14H30IN3O — CID 111890384

IUPAC1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCCC1CCCO1.I
InChIInChI=1S/C14H29N3O.HI/c1-4-12(5-2)11-17-14(15-3)16-9-8-13-7-6-10-18-13;/h12-13H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyMKZAMOVLBWELJV-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.77
Rot. Bonds7

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

1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111890384) has the molecular formula C14H30IN3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111890384
Molecular FormulaC14H30IN3O
Molecular Weight383.32 g/mol
Exact Mass383.14
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCCC1CCCO1.I
InChIInChI=1S/C14H29N3O.HI/c1-4-12(5-2)11-17-14(15-3)16-9-8-13-7-6-10-18-13;/h12-13H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyMKZAMOVLBWELJV-UHFFFAOYSA-N
XLogP2.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.77
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-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111002189
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111400751
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111685135
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111719045
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408382
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 109438316
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111370280
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139852
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409432
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111532899

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111890384) is 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCC(CC)CN/C(=N\C)NCCC1CCCO1.I.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MKZAMOVLBWELJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O.HI/c1-4-12(5-2)11-17-14(15-3)16-9-8-13-7-6-10-18-13;/h12-13H,4-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 383.32 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111890384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).