1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine

C16H17N5 — CID 88754505

IUPAC1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC#N)NCc1ccccc1Cc1ccccn1
InChIInChI=1S/C16H17N5/c1-18-16(21-12-17)20-11-14-7-3-2-6-13(14)10-15-8-4-5-9-19-15/h2-9H,10-11H2,1H3,(H2,18,20,21)
InChIKeyANKYOCYZUILIAF-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.82
Rot. Bonds4

About 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine

1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine (PubChem CID 88754505) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine
PubChem CID88754505
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC#N)NCc1ccccc1Cc1ccccn1
InChIInChI=1S/C16H17N5/c1-18-16(21-12-17)20-11-14-7-3-2-6-13(14)10-15-8-4-5-9-19-15/h2-9H,10-11H2,1H3,(H2,18,20,21)
InChIKeyANKYOCYZUILIAF-UHFFFAOYSA-N
XLogP1.82
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.82
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-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine (CID 88754505) is 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NC#N)NCc1ccccc1Cc1ccccn1.
What is the InChIKey of 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is ANKYOCYZUILIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-18-16(21-12-17)20-11-14-7-3-2-6-13(14)10-15-8-4-5-9-19-15/h2-9H,10-11H2,1H3,(H2,18,20,21).
What are the key properties of 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine?
1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 279.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 88754505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).