1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine

C20H31N7O — CID 111698723

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCc1nncn1CCN/C(=N/CC1CCCCO1)NCCc1ccccn1
InChIInChI=1S/C20H31N7O/c1-2-19-26-25-16-27(19)13-12-23-20(24-15-18-8-4-6-14-28-18)22-11-9-17-7-3-5-10-21-17/h3,5,7,10,16,18H,2,4,6,8-9,11-15H2,1H3,(H2,22,23,24)
InChIKeyWPWGKPCKWYGYFJ-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.58
Rot. Bonds9

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111698723) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111698723
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCc1nncn1CCN/C(=N/CC1CCCCO1)NCCc1ccccn1
InChIInChI=1S/C20H31N7O/c1-2-19-26-25-16-27(19)13-12-23-20(24-15-18-8-4-6-14-28-18)22-11-9-17-7-3-5-10-21-17/h3,5,7,10,16,18H,2,4,6,8-9,11-15H2,1H3,(H2,22,23,24)
InChIKeyWPWGKPCKWYGYFJ-UHFFFAOYSA-N
XLogP1.58
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[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]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111511984
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]-3-[1-(oxolan-2-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111512014
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111494204
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110020545
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 136924568
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494143
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020632
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine (CID 111698723) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine is CCc1nncn1CCN/C(=N/CC1CCCCO1)NCCc1ccccn1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is WPWGKPCKWYGYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-2-19-26-25-16-27(19)13-12-23-20(24-15-18-8-4-6-14-28-18)22-11-9-17-7-3-5-10-21-17/h3,5,7,10,16,18H,2,4,6,8-9,11-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 385.52 g/mol, XLogP of 1.58, 9 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-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111698723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).