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

C23H37N7 — CID 111698617

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCC(C)CC1)NCCn1cnnc1CC
InChIInChI=1S/C23H37N7/c1-4-22-28-27-18-30(22)16-13-25-23(24-5-2)26-17-21(20-9-7-6-8-10-20)29-14-11-19(3)12-15-29/h6-10,18-19,21H,4-5,11-17H2,1-3H3,(H2,24,25,26)
InChIKeyIEIIWUFYTZSXSE-UHFFFAOYSA-N
MW411.60 g/mol
LogP2.87
Rot. Bonds9

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine (PubChem CID 111698617) has the molecular formula C23H37N7 and a molecular weight of 411.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
PubChem CID111698617
Molecular FormulaC23H37N7
Molecular Weight411.60 g/mol
Exact Mass411.31
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCC(C)CC1)NCCn1cnnc1CC
InChIInChI=1S/C23H37N7/c1-4-22-28-27-18-30(22)16-13-25-23(24-5-2)26-17-21(20-9-7-6-8-10-20)29-14-11-19(3)12-15-29/h6-10,18-19,21H,4-5,11-17H2,1-3H3,(H2,24,25,26)
InChIKeyIEIIWUFYTZSXSE-UHFFFAOYSA-N
XLogP2.87
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111515885
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111514915
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylbutyl)guanidine;hydroiodide
CID 111699126
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699018
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-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701159
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516881
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine
CID 111514508

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine (CID 111698617) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine is CCN/C(=N\CC(c1ccccc1)N1CCC(C)CC1)NCCn1cnnc1CC.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine?
The InChIKey is IEIIWUFYTZSXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7/c1-4-22-28-27-18-30(22)16-13-25-23(24-5-2)26-17-21(20-9-7-6-8-10-20)29-14-11-19(3)12-15-29/h6-10,18-19,21H,4-5,11-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine has a molecular weight of 411.60 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine is sourced from PubChem (CID 111698617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).