2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C16H24N6 — CID 111492792

IUPAC2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCCCn1cnnc1
InChIInChI=1S/C16H24N6/c1-2-17-16(19-12-15-8-4-3-5-9-15)18-10-6-7-11-22-13-20-21-14-22/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H2,17,18,19)
InChIKeyCSRDZZIMCMPYLT-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.81
Rot. Bonds8

About 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111492792) has the molecular formula C16H24N6 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111492792
Molecular FormulaC16H24N6
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCCCn1cnnc1
InChIInChI=1S/C16H24N6/c1-2-17-16(19-12-15-8-4-3-5-9-15)18-10-6-7-11-22-13-20-21-14-22/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H2,17,18,19)
InChIKeyCSRDZZIMCMPYLT-UHFFFAOYSA-N
XLogP1.81
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.81
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

2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516873
1-ethyl-3-(2-phenylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111510581
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513002
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530900
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516056
2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111492792) is 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCCCn1cnnc1.
What is the InChIKey of 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is CSRDZZIMCMPYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6/c1-2-17-16(19-12-15-8-4-3-5-9-15)18-10-6-7-11-22-13-20-21-14-22/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H2,17,18,19).
What are the key properties of 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 300.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111492792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).