2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate

C14H23N5O — CID 57352459

IUPAC2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate
SMILESCC(C)(C)C(C)(C)N(/C(N)=N/C#N)c1ccncc1.O
InChIInChI=1S/C14H21N5.H2O/c1-13(2,3)14(4,5)19(12(16)18-10-15)11-6-8-17-9-7-11;/h6-9H,1-5H3,(H2,16,18);1H2
InChIKeyPJXPEAGZEYFNHA-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.68
Rot. Bonds2

About 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate

2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate (PubChem CID 57352459) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate.

Molecular Properties

Compound Name2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate
PubChem CID57352459
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate
SMILESCC(C)(C)C(C)(C)N(/C(N)=N/C#N)c1ccncc1.O
InChIInChI=1S/C14H21N5.H2O/c1-13(2,3)14(4,5)19(12(16)18-10-15)11-6-8-17-9-7-11;/h6-9H,1-5H3,(H2,16,18);1H2
InChIKeyPJXPEAGZEYFNHA-UHFFFAOYSA-N
XLogP1.68
TPSA109.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate?
The IUPAC name of 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate (CID 57352459) is 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate.
What is the SMILES notation for 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate?
The canonical SMILES for 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate is CC(C)(C)C(C)(C)N(/C(N)=N/C#N)c1ccncc1.O.
What is the InChIKey of 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate?
The InChIKey is PJXPEAGZEYFNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5.H2O/c1-13(2,3)14(4,5)19(12(16)18-10-15)11-6-8-17-9-7-11;/h6-9H,1-5H3,(H2,16,18);1H2.
What are the key properties of 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate?
2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate has a molecular weight of 277.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-pyridin-4-yl-1-(2,3,3-trimethylbutan-2-yl)guanidine;hydrate is sourced from PubChem (CID 57352459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).