1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine

C8H14N4O — CID 7171863

IUPAC1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine
SMILESC/N=C(\NC#N)NC[C@@H]1CCCO1
InChIInChI=1S/C8H14N4O/c1-10-8(12-6-9)11-5-7-3-2-4-13-7/h7H,2-5H2,1H3,(H2,10,11,12)/t7-/m0/s1
InChIKeyLNHAKIFYOPLTHG-ZETCQYMHSA-N
MW182.23 g/mol
LogP-0.19
Rot. Bonds2

About 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine

1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine (PubChem CID 7171863) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine
PubChem CID7171863
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine
SMILESC/N=C(\NC#N)NC[C@@H]1CCCO1
InChIInChI=1S/C8H14N4O/c1-10-8(12-6-9)11-5-7-3-2-4-13-7/h7H,2-5H2,1H3,(H2,10,11,12)/t7-/m0/s1
InChIKeyLNHAKIFYOPLTHG-ZETCQYMHSA-N
XLogP-0.19
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
1-(cyclobutylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151375
1-(2,2-dicyclopropylethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111500027
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111610740
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
CID 111587833
[(2S)-oxolan-2-yl]methylcyanamide
CID 87337063
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine;hydroiodide
CID 111587832
1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130023
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139625

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine (CID 7171863) is 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine is C/N=C(\NC#N)NC[C@@H]1CCCO1.
What is the InChIKey of 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine?
The InChIKey is LNHAKIFYOPLTHG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N4O/c1-10-8(12-6-9)11-5-7-3-2-4-13-7/h7H,2-5H2,1H3,(H2,10,11,12)/t7-/m0/s1.
What are the key properties of 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine?
1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine has a molecular weight of 182.23 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine is sourced from PubChem (CID 7171863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).