1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine

C22H34N6 — CID 111494844

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
SMILESCCc1nncn1CCN/C(=N\CCC(C)C)NC1CCc2ccccc2C1
InChIInChI=1S/C22H34N6/c1-4-21-27-25-16-28(21)14-13-24-22(23-12-11-17(2)3)26-20-10-9-18-7-5-6-8-19(18)15-20/h5-8,16-17,20H,4,9-15H2,1-3H3,(H2,23,24,26)
InChIKeyDUMIBMFHISWRGY-UHFFFAOYSA-N
MW382.56 g/mol
LogP2.98
Rot. Bonds8

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine (PubChem CID 111494844) has the molecular formula C22H34N6 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
PubChem CID111494844
Molecular FormulaC22H34N6
Molecular Weight382.56 g/mol
Exact Mass382.28
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
SMILESCCc1nncn1CCN/C(=N\CCC(C)C)NC1CCc2ccccc2C1
InChIInChI=1S/C22H34N6/c1-4-21-27-25-16-28(21)14-13-24-22(23-12-11-17(2)3)26-20-10-9-18-7-5-6-8-19(18)15-20/h5-8,16-17,20H,4,9-15H2,1-3H3,(H2,23,24,26)
InChIKeyDUMIBMFHISWRGY-UHFFFAOYSA-N
XLogP2.98
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494842
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111494918
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
2-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516937
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylbutyl)guanidine;hydroiodide
CID 111699126
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492378
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492367
1-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512618
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492377

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine (CID 111494844) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine is CCc1nncn1CCN/C(=N\CCC(C)C)NC1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The InChIKey is DUMIBMFHISWRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-4-21-27-25-16-28(21)14-13-24-22(23-12-11-17(2)3)26-20-10-9-18-7-5-6-8-19(18)15-20/h5-8,16-17,20H,4,9-15H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine has a molecular weight of 382.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine is sourced from PubChem (CID 111494844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).