1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine

C9H17N5 — CID 88671954

IUPAC1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine
SMILESC/N=C(\N)N(C#N)CC1CCNCC1
InChIInChI=1S/C9H17N5/c1-12-9(11)14(7-10)6-8-2-4-13-5-3-8/h8,13H,2-6H2,1H3,(H2,11,12)
InChIKeyKOHAMNIJNSZKDK-UHFFFAOYSA-N
MW195.27 g/mol
LogP-0.29
Rot. Bonds2

About 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine

1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine (PubChem CID 88671954) has the molecular formula C9H17N5 and a molecular weight of 195.27 g/mol. Its IUPAC name is 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine
PubChem CID88671954
Molecular FormulaC9H17N5
Molecular Weight195.27 g/mol
Exact Mass195.15
IUPAC Name1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine
SMILESC/N=C(\N)N(C#N)CC1CCNCC1
InChIInChI=1S/C9H17N5/c1-12-9(11)14(7-10)6-8-2-4-13-5-3-8/h8,13H,2-6H2,1H3,(H2,11,12)
InChIKeyKOHAMNIJNSZKDK-UHFFFAOYSA-N
XLogP-0.29
TPSA77.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 5-0.29
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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine?
The IUPAC name of 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine (CID 88671954) is 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine.
What is the SMILES notation for 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine?
The canonical SMILES for 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine is C/N=C(\N)N(C#N)CC1CCNCC1.
What is the InChIKey of 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine?
The InChIKey is KOHAMNIJNSZKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5/c1-12-9(11)14(7-10)6-8-2-4-13-5-3-8/h8,13H,2-6H2,1H3,(H2,11,12).
What are the key properties of 1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine?
1-cyano-2-methyl-1-(piperidin-4-ylmethyl)guanidine has a molecular weight of 195.27 g/mol, XLogP of -0.29, 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-1-(piperidin-4-ylmethyl)guanidine is sourced from PubChem (CID 88671954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).