3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine

C8H17N5O — CID 83031372

IUPAC3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(C)C1CCOCC1
InChIInChI=1S/C8H17N5O/c1-13(8(11)12-7(9)10)6-2-4-14-5-3-6/h6H,2-5H2,1H3,(H5,9,10,11,12)
InChIKeyJZKPAUNGQPNILK-UHFFFAOYSA-N
MW199.26 g/mol
LogP-0.69
Rot. Bonds1

About 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine

3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine (PubChem CID 83031372) has the molecular formula C8H17N5O and a molecular weight of 199.26 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine
PubChem CID83031372
Molecular FormulaC8H17N5O
Molecular Weight199.26 g/mol
Exact Mass199.14
IUPAC Name3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(C)C1CCOCC1
InChIInChI=1S/C8H17N5O/c1-13(8(11)12-7(9)10)6-2-4-14-5-3-6/h6H,2-5H2,1H3,(H5,9,10,11,12)
InChIKeyJZKPAUNGQPNILK-UHFFFAOYSA-N
XLogP-0.69
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine (CID 83031372) is 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine is [H]/N=C(\N=C(N)N)N(C)C1CCOCC1.
What is the InChIKey of 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine?
The InChIKey is JZKPAUNGQPNILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O/c1-13(8(11)12-7(9)10)6-2-4-14-5-3-6/h6H,2-5H2,1H3,(H5,9,10,11,12).
What are the key properties of 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine?
3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine has a molecular weight of 199.26 g/mol, XLogP of -0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-methyl-1-(oxan-4-yl)guanidine is sourced from PubChem (CID 83031372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).