1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine

C21H26BrN5 — CID 14537445

IUPAC1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine
SMILESCc1cc(Br)cnc1CCCCN/C(=N/CCCc1ccccc1)NC#N
InChIInChI=1S/C21H26BrN5/c1-17-14-19(22)15-26-20(17)11-5-6-12-24-21(27-16-23)25-13-7-10-18-8-3-2-4-9-18/h2-4,8-9,14-15H,5-7,10-13H2,1H3,(H2,24,25,27)
InChIKeyHGLXCCXIMYVQQM-UHFFFAOYSA-N
MW428.38 g/mol
LogP4.12
Rot. Bonds9

About 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine

1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine (PubChem CID 14537445) has the molecular formula C21H26BrN5 and a molecular weight of 428.38 g/mol. Its IUPAC name is 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine
PubChem CID14537445
Molecular FormulaC21H26BrN5
Molecular Weight428.38 g/mol
Exact Mass427.14
IUPAC Name1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine
SMILESCc1cc(Br)cnc1CCCCN/C(=N/CCCc1ccccc1)NC#N
InChIInChI=1S/C21H26BrN5/c1-17-14-19(22)15-26-20(17)11-5-6-12-24-21(27-16-23)25-13-7-10-18-8-3-2-4-9-18/h2-4,8-9,14-15H,5-7,10-13H2,1H3,(H2,24,25,27)
InChIKeyHGLXCCXIMYVQQM-UHFFFAOYSA-N
XLogP4.12
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine?
The IUPAC name of 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine (CID 14537445) is 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine is Cc1cc(Br)cnc1CCCCN/C(=N/CCCc1ccccc1)NC#N.
What is the InChIKey of 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine?
The InChIKey is HGLXCCXIMYVQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5/c1-17-14-19(22)15-26-20(17)11-5-6-12-24-21(27-16-23)25-13-7-10-18-8-3-2-4-9-18/h2-4,8-9,14-15H,5-7,10-13H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine?
1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine has a molecular weight of 428.38 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine is sourced from PubChem (CID 14537445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).