2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C17H26N6 — CID 111512202

IUPAC2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1cnnc1)NCCCc1ccccc1
InChIInChI=1S/C17H26N6/c1-18-17(19-11-5-6-13-23-14-21-22-15-23)20-12-7-10-16-8-3-2-4-9-16/h2-4,8-9,14-15H,5-7,10-13H2,1H3,(H2,18,19,20)
InChIKeyDGRVZKYMBDOFPE-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.86
Rot. Bonds9

About 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111512202) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111512202
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1cnnc1)NCCCc1ccccc1
InChIInChI=1S/C17H26N6/c1-18-17(19-11-5-6-13-23-14-21-22-15-23)20-12-7-10-16-8-3-2-4-9-16/h2-4,8-9,14-15H,5-7,10-13H2,1H3,(H2,18,19,20)
InChIKeyDGRVZKYMBDOFPE-UHFFFAOYSA-N
XLogP1.86
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516939
2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516440
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109410461
1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530956
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530990
2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111492792
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512976
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111512202) is 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is C/N=C(\NCCCCn1cnnc1)NCCCc1ccccc1.
What is the InChIKey of 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is DGRVZKYMBDOFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6/c1-18-17(19-11-5-6-13-23-14-21-22-15-23)20-12-7-10-16-8-3-2-4-9-16/h2-4,8-9,14-15H,5-7,10-13H2,1H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 314.44 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111512202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).