2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine

C14H29N3O — CID 111075413

IUPAC2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CC1CCCCCCC1
InChIInChI=1S/C14H29N3O/c1-12(11-18-2)17-14(15)16-10-13-8-6-4-3-5-7-9-13/h12-13H,3-11H2,1-2H3,(H3,15,16,17)
InChIKeyQHBKILNPQOWJLY-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.29
Rot. Bonds5

About 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine

2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111075413) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111075413
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CC1CCCCCCC1
InChIInChI=1S/C14H29N3O/c1-12(11-18-2)17-14(15)16-10-13-8-6-4-3-5-7-9-13/h12-13H,3-11H2,1-2H3,(H3,15,16,17)
InChIKeyQHBKILNPQOWJLY-UHFFFAOYSA-N
XLogP2.29
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.29
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'}

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Related Compounds

2-[(4-ethylcyclohexyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111076597
2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
1-(1-methoxypropan-2-yl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077574
1-(1-methoxypropan-2-yl)-2-(5-oxaspiro[3.5]nonan-8-ylmethyl)guanidine
CID 122097515
1-(1-methoxypropan-2-yl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800036
2-[(1-ethylpiperidin-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111803465
2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090902
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836
1-(1-methoxypropan-2-yl)-2-[(6-oxopiperidin-2-yl)methyl]guanidine;hydroiodide
CID 120606171
2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111816129
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087668
2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 119119474

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine (CID 111075413) is 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/CC1CCCCCCC1.
What is the InChIKey of 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is QHBKILNPQOWJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-12(11-18-2)17-14(15)16-10-13-8-6-4-3-5-7-9-13/h12-13H,3-11H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine?
2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 255.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111075413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).