1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C20H41N7O — CID 111513366

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCOCCC/N=C(\NCCN(C(C)C)C(C)C)NCCn1cnnc1CC
InChIInChI=1S/C20H41N7O/c1-7-19-25-24-16-26(19)13-11-22-20(21-10-9-15-28-8-2)23-12-14-27(17(3)4)18(5)6/h16-18H,7-15H2,1-6H3,(H2,21,22,23)
InChIKeyOTBMRQUUCBESPH-UHFFFAOYSA-N
MW395.60 g/mol
LogP1.92
Rot. Bonds14

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111513366) has the molecular formula C20H41N7O and a molecular weight of 395.60 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111513366
Molecular FormulaC20H41N7O
Molecular Weight395.60 g/mol
Exact Mass395.34
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCOCCC/N=C(\NCCN(C(C)C)C(C)C)NCCn1cnnc1CC
InChIInChI=1S/C20H41N7O/c1-7-19-25-24-16-26(19)13-11-22-20(21-10-9-15-28-8-2)23-12-14-27(17(3)4)18(5)6/h16-18H,7-15H2,1-6H3,(H2,21,22,23)
InChIKeyOTBMRQUUCBESPH-UHFFFAOYSA-N
XLogP1.92
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.60
LogP ≤ 51.92
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

2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512572
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515731
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111515730
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111515150
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516881
1-amino-3-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)guanidine
CID 104882909
tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111701660
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine
CID 111494748
2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine
CID 111518241

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111513366) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCOCCC/N=C(\NCCN(C(C)C)C(C)C)NCCn1cnnc1CC.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is OTBMRQUUCBESPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N7O/c1-7-19-25-24-16-26(19)13-11-22-20(21-10-9-15-28-8-2)23-12-14-27(17(3)4)18(5)6/h16-18H,7-15H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 395.60 g/mol, XLogP of 1.92, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111513366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).