1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine

C12H19N5 — CID 173353803

IUPAC1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine
SMILESCC(C)(C)NC(=NCN1C=CC=CC1)NC#N
InChIInChI=1S/C12H19N5/c1-12(2,3)16-11(14-9-13)15-10-17-7-5-4-6-8-17/h4-7H,8,10H2,1-3H3,(H2,14,15,16)
InChIKeyQUOFZXZBALHEJJ-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.14
Rot. Bonds2

About 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine

1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine (PubChem CID 173353803) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine
PubChem CID173353803
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine
SMILESCC(C)(C)NC(=NCN1C=CC=CC1)NC#N
InChIInChI=1S/C12H19N5/c1-12(2,3)16-11(14-9-13)15-10-17-7-5-4-6-8-17/h4-7H,8,10H2,1-3H3,(H2,14,15,16)
InChIKeyQUOFZXZBALHEJJ-UHFFFAOYSA-N
XLogP1.14
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.14
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-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine?
The IUPAC name of 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine (CID 173353803) is 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine?
The canonical SMILES for 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine is CC(C)(C)NC(=NCN1C=CC=CC1)NC#N.
What is the InChIKey of 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine?
The InChIKey is QUOFZXZBALHEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-12(2,3)16-11(14-9-13)15-10-17-7-5-4-6-8-17/h4-7H,8,10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine?
1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine has a molecular weight of 233.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyano-2-(2H-pyridin-1-ylmethyl)guanidine is sourced from PubChem (CID 173353803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).