2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine

C26H38N6 — CID 57067764

IUPAC2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCCCCCCCNCc1ccccc1)Nc1ccncc1
InChIInChI=1S/C26H38N6/c27-23-31-26(32-25-16-20-28-21-17-25)30-19-13-8-6-4-2-1-3-5-7-12-18-29-22-24-14-10-9-11-15-24/h9-11,14-17,20-21,29H,1-8,12-13,18-19,22H2,(H2,28,30,31,32)
InChIKeyFHKJCLCNXSQFDN-UHFFFAOYSA-N
MW434.63 g/mol
LogP5.61
Rot. Bonds16

About 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine

2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 57067764) has the molecular formula C26H38N6 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID57067764
Molecular FormulaC26H38N6
Molecular Weight434.63 g/mol
Exact Mass434.32
IUPAC Name2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCCCCCCCNCc1ccccc1)Nc1ccncc1
InChIInChI=1S/C26H38N6/c27-23-31-26(32-25-16-20-28-21-17-25)30-19-13-8-6-4-2-1-3-5-7-12-18-29-22-24-14-10-9-11-15-24/h9-11,14-17,20-21,29H,1-8,12-13,18-19,22H2,(H2,28,30,31,32)
InChIKeyFHKJCLCNXSQFDN-UHFFFAOYSA-N
XLogP5.61
TPSA85.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.61
H-Bond Donors ≤ 53
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 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine (CID 57067764) is 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCCCCCCCNCc1ccccc1)Nc1ccncc1.
What is the InChIKey of 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is FHKJCLCNXSQFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6/c27-23-31-26(32-25-16-20-28-21-17-25)30-19-13-8-6-4-2-1-3-5-7-12-18-29-22-24-14-10-9-11-15-24/h9-11,14-17,20-21,29H,1-8,12-13,18-19,22H2,(H2,28,30,31,32).
What are the key properties of 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 434.63 g/mol, XLogP of 5.61, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 57067764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).