2-benzyl-1-cyano-3-pyridin-3-ylguanidine

C14H13N5 — CID 3042804

IUPAC2-benzyl-1-cyano-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\Cc1ccccc1)Nc1cccnc1
InChIInChI=1S/C14H13N5/c15-11-18-14(19-13-7-4-8-16-10-13)17-9-12-5-2-1-3-6-12/h1-8,10H,9H2,(H2,17,18,19)
InChIKeyVENDSKJUGASHGJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.12
Rot. Bonds3

About 2-benzyl-1-cyano-3-pyridin-3-ylguanidine

2-benzyl-1-cyano-3-pyridin-3-ylguanidine (PubChem CID 3042804) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-benzyl-1-cyano-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name2-benzyl-1-cyano-3-pyridin-3-ylguanidine
PubChem CID3042804
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name2-benzyl-1-cyano-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\Cc1ccccc1)Nc1cccnc1
InChIInChI=1S/C14H13N5/c15-11-18-14(19-13-7-4-8-16-10-13)17-9-12-5-2-1-3-6-12/h1-8,10H,9H2,(H2,17,18,19)
InChIKeyVENDSKJUGASHGJ-UHFFFAOYSA-N
XLogP2.12
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.12
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 2-benzyl-1-cyano-3-pyridin-3-ylguanidine?
The IUPAC name of 2-benzyl-1-cyano-3-pyridin-3-ylguanidine (CID 3042804) is 2-benzyl-1-cyano-3-pyridin-3-ylguanidine.
What is the SMILES notation for 2-benzyl-1-cyano-3-pyridin-3-ylguanidine?
The canonical SMILES for 2-benzyl-1-cyano-3-pyridin-3-ylguanidine is N#CN/C(=N\Cc1ccccc1)Nc1cccnc1.
What is the InChIKey of 2-benzyl-1-cyano-3-pyridin-3-ylguanidine?
The InChIKey is VENDSKJUGASHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c15-11-18-14(19-13-7-4-8-16-10-13)17-9-12-5-2-1-3-6-12/h1-8,10H,9H2,(H2,17,18,19).
What are the key properties of 2-benzyl-1-cyano-3-pyridin-3-ylguanidine?
2-benzyl-1-cyano-3-pyridin-3-ylguanidine has a molecular weight of 251.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-cyano-3-pyridin-3-ylguanidine is sourced from PubChem (CID 3042804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).