2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine

C20H40N6O — CID 111512572

IUPAC2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\CCCOCC)NCCn1cnnc1CC
InChIInChI=1S/C20H40N6O/c1-5-8-9-10-12-18(4)24-20(21-13-11-16-27-7-3)22-14-15-26-17-23-25-19(26)6-2/h17-18H,5-16H2,1-4H3,(H2,21,22,24)
InChIKeyGKBZCSLXGKSEQE-UHFFFAOYSA-N
MW380.58 g/mol
LogP3.16
Rot. Bonds15

About 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine

2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine (PubChem CID 111512572) has the molecular formula C20H40N6O and a molecular weight of 380.58 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
PubChem CID111512572
Molecular FormulaC20H40N6O
Molecular Weight380.58 g/mol
Exact Mass380.33
IUPAC Name2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\CCCOCC)NCCn1cnnc1CC
InChIInChI=1S/C20H40N6O/c1-5-8-9-10-12-18(4)24-20(21-13-11-16-27-7-3)22-14-15-26-17-23-25-19(26)6-2/h17-18H,5-16H2,1-4H3,(H2,21,22,24)
InChIKeyGKBZCSLXGKSEQE-UHFFFAOYSA-N
XLogP3.16
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111512042
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
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512568
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
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
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-[5-(diethylamino)pentan-2-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111509804
1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111492000

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine (CID 111512572) is 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\CCCOCC)NCCn1cnnc1CC.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The InChIKey is GKBZCSLXGKSEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O/c1-5-8-9-10-12-18(4)24-20(21-13-11-16-27-7-3)22-14-15-26-17-23-25-19(26)6-2/h17-18H,5-16H2,1-4H3,(H2,21,22,24).
What are the key properties of 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine?
2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine has a molecular weight of 380.58 g/mol, XLogP of 3.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111512572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).