1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C20H24N6O2 — CID 111410525

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1nncn1-c1ccccc1
InChIInChI=1S/C20H24N6O2/c1-21-20(22-12-13-28-18-10-8-17(27-2)9-11-18)23-14-19-25-24-15-26(19)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyDDBHGMQWKLEONP-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.02
Rot. Bonds8

About 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111410525) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111410525
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1nncn1-c1ccccc1
InChIInChI=1S/C20H24N6O2/c1-21-20(22-12-13-28-18-10-8-17(27-2)9-11-18)23-14-19-25-24-15-26(19)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyDDBHGMQWKLEONP-UHFFFAOYSA-N
XLogP2.02
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.02
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-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111640800
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111403441
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
2-methyl-1-(2-phenylsulfanylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111373246
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111682194
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111392198
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193790
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111202381
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111341700
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111410525) is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCCOc1ccc(OC)cc1)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is DDBHGMQWKLEONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-21-20(22-12-13-28-18-10-8-17(27-2)9-11-18)23-14-19-25-24-15-26(19)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 380.45 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111410525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).