2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine

C12H23N3O — CID 119152246

IUPAC2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC1(C)CCOCC1
InChIInChI=1S/C12H23N3O/c1-10(2)8-14-11(13)15-9-12(3)4-6-16-7-5-12/h1,4-9H2,2-3H3,(H3,13,14,15)
InChIKeyBJEDHEAXEDOPDE-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.28
Rot. Bonds4

About 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine

2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 119152246) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID119152246
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC1(C)CCOCC1
InChIInChI=1S/C12H23N3O/c1-10(2)8-14-11(13)15-9-12(3)4-6-16-7-5-12/h1,4-9H2,2-3H3,(H3,13,14,15)
InChIKeyBJEDHEAXEDOPDE-UHFFFAOYSA-N
XLogP1.28
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.28
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111097301
1-(2-methylprop-2-enyl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662776
1-(2-methylprop-2-enyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111079669
1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide
CID 119152239
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111081333
1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111812851
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878
1-(2-methylprop-2-enyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111811622
1-(cyclobutylmethyl)-2-[(3-methyloxolan-3-yl)methyl]guanidine
CID 119147546
2-(2-methylprop-2-enyl)-1-(6-oxaspiro[2.5]octan-2-ylmethyl)guanidine
CID 122082872
1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
CID 122098822
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111639172

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine (CID 119152246) is 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/CC1(C)CCOCC1.
What is the InChIKey of 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is BJEDHEAXEDOPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-10(2)8-14-11(13)15-9-12(3)4-6-16-7-5-12/h1,4-9H2,2-3H3,(H3,13,14,15).
What are the key properties of 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 225.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 119152246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).