1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine

C27H32N6 — CID 54140988

IUPAC1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCN(Cc1ccccc1)Cc1ccccc1)Nc1ccncc1
InChIInChI=1S/C27H32N6/c28-23-31-27(32-26-15-18-29-19-16-26)30-17-9-1-2-10-20-33(21-24-11-5-3-6-12-24)22-25-13-7-4-8-14-25/h3-8,11-16,18-19H,1-2,9-10,17,20-22H2,(H2,29,30,31,32)
InChIKeyOBBRTPLOEKNZLS-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.18
Rot. Bonds12

About 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine (PubChem CID 54140988) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine
PubChem CID54140988
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCN(Cc1ccccc1)Cc1ccccc1)Nc1ccncc1
InChIInChI=1S/C27H32N6/c28-23-31-27(32-26-15-18-29-19-16-26)30-17-9-1-2-10-20-33(21-24-11-5-3-6-12-24)22-25-13-7-4-8-14-25/h3-8,11-16,18-19H,1-2,9-10,17,20-22H2,(H2,29,30,31,32)
InChIKeyOBBRTPLOEKNZLS-UHFFFAOYSA-N
XLogP5.18
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine (CID 54140988) is 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCN(Cc1ccccc1)Cc1ccccc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is OBBRTPLOEKNZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6/c28-23-31-27(32-26-15-18-29-19-16-26)30-17-9-1-2-10-20-33(21-24-11-5-3-6-12-24)22-25-13-7-4-8-14-25/h3-8,11-16,18-19H,1-2,9-10,17,20-22H2,(H2,29,30,31,32).
What are the key properties of 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 440.60 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 54140988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).