2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C10H22IN3O3 — CID 119119474

IUPAC2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1COCCO1.I
InChIInChI=1S/C10H21N3O3.HI/c1-8(6-14-2)13-10(11)12-5-9-7-15-3-4-16-9;/h8-9H,3-7H2,1-2H3,(H3,11,12,13);1H
InChIKeyBXMMUWNBHZSTEB-UHFFFAOYSA-N
MW359.21 g/mol
LogP-0.04
Rot. Bonds5

About 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 119119474) has the molecular formula C10H22IN3O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID119119474
Molecular FormulaC10H22IN3O3
Molecular Weight359.21 g/mol
Exact Mass359.07
IUPAC Name2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1COCCO1.I
InChIInChI=1S/C10H21N3O3.HI/c1-8(6-14-2)13-10(11)12-5-9-7-15-3-4-16-9;/h8-9H,3-7H2,1-2H3,(H3,11,12,13);1H
InChIKeyBXMMUWNBHZSTEB-UHFFFAOYSA-N
XLogP-0.04
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 119119474) is 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CC1COCCO1.I.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is BXMMUWNBHZSTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3.HI/c1-8(6-14-2)13-10(11)12-5-9-7-15-3-4-16-9;/h8-9H,3-7H2,1-2H3,(H3,11,12,13);1H.
What are the key properties of 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 359.21 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 119119474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).