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

C20H34N6 — CID 111513514

IUPAC2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCn1cnnc1CC
InChIInChI=1S/C20H34N6/c1-3-18-25-24-14-26(18)6-5-22-19(21-4-2)23-13-20-10-15-7-16(11-20)9-17(8-15)12-20/h14-17H,3-13H2,1-2H3,(H2,21,22,23)
InChIKeyUZSHYIRPDOTVOV-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.61
Rot. Bonds7

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

2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111513514) has the molecular formula C20H34N6 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111513514
Molecular FormulaC20H34N6
Molecular Weight358.53 g/mol
Exact Mass358.28
IUPAC Name2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCn1cnnc1CC
InChIInChI=1S/C20H34N6/c1-3-18-25-24-14-26(18)6-5-22-19(21-4-2)23-13-20-10-15-7-16(11-20)9-17(8-15)12-20/h14-17H,3-13H2,1-2H3,(H2,21,22,23)
InChIKeyUZSHYIRPDOTVOV-UHFFFAOYSA-N
XLogP2.61
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.61
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-(1-adamantylmethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111513511
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111989266
1-ethyl-2-[(4-ethylcyclohexyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699061
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111700513
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111509911
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111700858
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111701208
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111699653
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111700499

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111513514) is 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCn1cnnc1CC.
What is the InChIKey of 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is UZSHYIRPDOTVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6/c1-3-18-25-24-14-26(18)6-5-22-19(21-4-2)23-13-20-10-15-7-16(11-20)9-17(8-15)12-20/h14-17H,3-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111513514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).