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

C12H17N5 — CID 43345

IUPAC1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidine
SMILESCCC(C)(C)N=C(NC#N)NC1=CN=CC=C1
InChIInChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
InChIKeyHKZNADVVGXKQDL-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.10
Rot. Bonds5

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

N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine (PubChem CID 43345) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidine.

Molecular Properties

Compound NameN-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine
PubChem CID43345
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidine
SMILESCCC(C)(C)N=C(NC#N)NC1=CN=CC=C1
InChIInChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
InChIKeyHKZNADVVGXKQDL-UHFFFAOYSA-N
XLogP2.10
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity312

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.10
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
2,3-Diaminopyridine
CID 9956
2,5-Pyridinediamine
CID 20314
Pinacidil anhydrous
CID 4826
N-2-Pyridylaniline
CID 81130
(S)-Pinacidil
CID 6603960
N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine
CID 43344
3-Pyridyl pinacidil
CID 43347
Guanidine, 2-cyano-1-neopentyl-3-(3-pyridyl)-
CID 3042790
Urea, 1-tert-pentyl-3-(3-pyridyl)-2-thio-
CID 3042815
N1,N1-Dimethyl-N2-2-pyridinyl-1,2-ethanediamine
CID 90273
4-Methylpyridine-2,3-diamine
CID 317495

Frequently Asked Questions

What is the IUPAC name of N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine?
The IUPAC name of N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine (CID 43345) is 1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidine.
What is the SMILES notation for N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine?
The canonical SMILES for N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine is CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1.
What is the InChIKey of N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine?
The InChIKey is HKZNADVVGXKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17).
What are the key properties of N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine?
N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine has a molecular weight of 231.30 g/mol, XLogP of 2.10, 5 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-dimethylpropyl)-N''-3-pyridinylguanidine is sourced from PubChem (CID 43345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).