N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine

C11H15N5 — CID 43344

IUPAC2-tert-butyl-1-cyano-3-pyridin-3-ylguanidine
SMILESCC(C)(C)N=C(NC#N)NC1=CN=CC=C1
InChIInChI=1S/C11H15N5/c1-11(2,3)16-10(14-8-12)15-9-5-4-6-13-7-9/h4-7H,1-3H3,(H2,14,15,16)
InChIKeyTXXOFXVEUPZZHB-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.50
Rot. Bonds4

About N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine

N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine (PubChem CID 43344) has the molecular formula C11H15N5 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-pyridin-3-ylguanidine.

Molecular Properties

Compound NameN-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine
PubChem CID43344
Molecular FormulaC11H15N5
Molecular Weight217.27 g/mol
Exact Mass217.13
IUPAC Name2-tert-butyl-1-cyano-3-pyridin-3-ylguanidine
SMILESCC(C)(C)N=C(NC#N)NC1=CN=CC=C1
InChIInChI=1S/C11H15N5/c1-11(2,3)16-10(14-8-12)15-9-5-4-6-13-7-9/h4-7H,1-3H3,(H2,14,15,16)
InChIKeyTXXOFXVEUPZZHB-UHFFFAOYSA-N
XLogP1.50
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity293

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.50
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

Pinacidil
CID 55329
N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine
CID 43345
3-Aminopyridine
CID 10009
1-(2-Pyridyl)piperazine
CID 94459
2,3-Diaminopyridine
CID 9956
2,5-Pyridinediamine
CID 20314
Pinacidil anhydrous
CID 4826
N-2-Pyridylaniline
CID 81130
2-Pyridinamine, N-methyl-
CID 20727
3-Phenyl-1-(pyridin-3-yl)urea
CID 674807
(S)-Pinacidil
CID 6603960
2-(4,5-dihydro-1H-imidazol-2-yl)pyridine
CID 345764

Frequently Asked Questions

What is the IUPAC name of N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine?
The IUPAC name of N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine (CID 43344) is 2-tert-butyl-1-cyano-3-pyridin-3-ylguanidine.
What is the SMILES notation for N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine?
The canonical SMILES for N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine is CC(C)(C)N=C(NC#N)NC1=CN=CC=C1.
What is the InChIKey of N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine?
The InChIKey is TXXOFXVEUPZZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-11(2,3)16-10(14-8-12)15-9-5-4-6-13-7-9/h4-7H,1-3H3,(H2,14,15,16).
What are the key properties of N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine?
N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine has a molecular weight of 217.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine is sourced from PubChem (CID 43344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).