1-cyano-2-[(2-propoxyphenyl)methyl]guanidine

C12H16N4O — CID 139662904

IUPAC1-cyano-2-[(2-propoxyphenyl)methyl]guanidine
SMILESCCCOc1ccccc1C/N=C(\N)NC#N
InChIInChI=1S/C12H16N4O/c1-2-7-17-11-6-4-3-5-10(11)8-15-12(14)16-9-13/h3-6H,2,7-8H2,1H3,(H3,14,15,16)
InChIKeyWXZKKQANAIZJEZ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.36
Rot. Bonds5

About 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine

1-cyano-2-[(2-propoxyphenyl)methyl]guanidine (PubChem CID 139662904) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[(2-propoxyphenyl)methyl]guanidine
PubChem CID139662904
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-cyano-2-[(2-propoxyphenyl)methyl]guanidine
SMILESCCCOc1ccccc1C/N=C(\N)NC#N
InChIInChI=1S/C12H16N4O/c1-2-7-17-11-6-4-3-5-10(11)8-15-12(14)16-9-13/h3-6H,2,7-8H2,1H3,(H3,14,15,16)
InChIKeyWXZKKQANAIZJEZ-UHFFFAOYSA-N
XLogP1.36
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.36
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'}

Analyze 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-1-propylguanidine
CID 111059523
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111090244
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111053111
1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090247
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053110
1-cyclopropyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110927667
1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059510
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534
1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810192
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine?
The IUPAC name of 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine (CID 139662904) is 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine is CCCOc1ccccc1C/N=C(\N)NC#N.
What is the InChIKey of 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine?
The InChIKey is WXZKKQANAIZJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-7-17-11-6-4-3-5-10(11)8-15-12(14)16-9-13/h3-6H,2,7-8H2,1H3,(H3,14,15,16).
What are the key properties of 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine?
1-cyano-2-[(2-propoxyphenyl)methyl]guanidine has a molecular weight of 232.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2-propoxyphenyl)methyl]guanidine is sourced from PubChem (CID 139662904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).