1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C13H27N3O3 — CID 111818576

IUPAC1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCOCC(C)N/C(N)=N/CCCOCC1CCOC1
InChIInChI=1S/C13H27N3O3/c1-11(8-17-2)16-13(14)15-5-3-6-18-9-12-4-7-19-10-12/h11-12H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyOTTQWAVWCREDCI-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.37
Rot. Bonds9

About 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111818576) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111818576
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCOCC(C)N/C(N)=N/CCCOCC1CCOC1
InChIInChI=1S/C13H27N3O3/c1-11(8-17-2)16-13(14)15-5-3-6-18-9-12-4-7-19-10-12/h11-12H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyOTTQWAVWCREDCI-UHFFFAOYSA-N
XLogP0.37
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111773916
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111773386
2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603
1-amino-3-(1-methoxypropan-2-yl)-2-[2-(oxolan-3-yl)ethyl]guanidine
CID 114130897
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
1-(1-methoxypropan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041892
2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 119119474
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606
N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide
CID 99849009
1-(1-methoxypropan-2-yl)-2-(5-oxaspiro[3.5]nonan-8-ylmethyl)guanidine
CID 122097515
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111818576) is 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is COCC(C)N/C(N)=N/CCCOCC1CCOC1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is OTTQWAVWCREDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-11(8-17-2)16-13(14)15-5-3-6-18-9-12-4-7-19-10-12/h11-12H,3-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 273.38 g/mol, XLogP of 0.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111818576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).