1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine

C24H35N7O — CID 111516419

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
SMILESCCc1nncn1CCN/C(=N\CCCn1ccc2ccccc21)NC(C)C1CCCO1
InChIInChI=1S/C24H35N7O/c1-3-23-29-27-18-31(23)16-13-26-24(28-19(2)22-10-6-17-32-22)25-12-7-14-30-15-11-20-8-4-5-9-21(20)30/h4-5,8-9,11,15,18-19,22H,3,6-7,10,12-14,16-17H2,1-2H3,(H2,25,26,28)
InChIKeyROQAQOKGVHKSHX-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.99
Rot. Bonds10

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111516419) has the molecular formula C24H35N7O and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
PubChem CID111516419
Molecular FormulaC24H35N7O
Molecular Weight437.59 g/mol
Exact Mass437.29
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
SMILESCCc1nncn1CCN/C(=N\CCCn1ccc2ccccc21)NC(C)C1CCCO1
InChIInChI=1S/C24H35N7O/c1-3-23-29-27-18-31(23)16-13-26-24(28-19(2)22-10-6-17-32-22)25-12-7-14-30-15-11-20-8-4-5-9-21(20)30/h4-5,8-9,11,15,18-19,22H,3,6-7,10,12-14,16-17H2,1-2H3,(H2,25,26,28)
InChIKeyROQAQOKGVHKSHX-UHFFFAOYSA-N
XLogP2.99
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111494918
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111518861
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111512014
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111493190
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
CID 111516399
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine
CID 111509869
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110020531
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111509856
1-[1-(2-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020991
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111517486
2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492584
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830786

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine (CID 111516419) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine is CCc1nncn1CCN/C(=N\CCCn1ccc2ccccc21)NC(C)C1CCCO1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is ROQAQOKGVHKSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O/c1-3-23-29-27-18-31(23)16-13-26-24(28-19(2)22-10-6-17-32-22)25-12-7-14-30-15-11-20-8-4-5-9-21(20)30/h4-5,8-9,11,15,18-19,22H,3,6-7,10,12-14,16-17H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 437.59 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111516419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).