2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol

C18H19N3O3 — CID 21301765

IUPAC2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol
SMILESC=COCCOc1ccc2c(c1)n1n(-c3cc(C)cc(C)c3O)n21
InChIInChI=1S/C18H19N3O3/c1-4-23-7-8-24-14-5-6-15-16(11-14)20-19(15)21(20)17-10-12(2)9-13(3)18(17)22/h4-6,9-11,22H,1,7-8H2,2-3H3
InChIKeyVIYKDYIJCNXHTD-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.28
Rot. Bonds6

About 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol

2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol (PubChem CID 21301765) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol
PubChem CID21301765
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol
SMILESC=COCCOc1ccc2c(c1)n1n(-c3cc(C)cc(C)c3O)n21
InChIInChI=1S/C18H19N3O3/c1-4-23-7-8-24-14-5-6-15-16(11-14)20-19(15)21(20)17-10-12(2)9-13(3)18(17)22/h4-6,9-11,22H,1,7-8H2,2-3H3
InChIKeyVIYKDYIJCNXHTD-UHFFFAOYSA-N
XLogP3.28
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethenoxyethoxy)-4-methylbenzene
CID 21338012
dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol
CID 54516189
4-(2-ethenoxyethoxy)-1,2-dimethoxybenzene
CID 20722042
N-[4-(2-ethenoxyethoxy)phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 58251088
2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 21301778
1,3-bis[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]benzene
CID 140750024
sodium 4-(2-ethenoxyethoxy)benzoate
CID 66850784
1-[3-(2-ethenoxyethoxy)phenyl]-3-methylpyrrole-2,5-dione
CID 59193557
1-[3-(2-ethenoxyethoxy)phenyl]pyrrole-2,5-dione
CID 59193555
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034
magnesium;4-(2-ethenoxyethoxy)benzenesulfonic acid;hydride
CID 173129302
1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one
CID 54454949

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol?
The IUPAC name of 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol (CID 21301765) is 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol is C=COCCOc1ccc2c(c1)n1n(-c3cc(C)cc(C)c3O)n21.
What is the InChIKey of 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol?
The InChIKey is VIYKDYIJCNXHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-4-23-7-8-24-14-5-6-15-16(11-14)20-19(15)21(20)17-10-12(2)9-13(3)18(17)22/h4-6,9-11,22H,1,7-8H2,2-3H3.
What are the key properties of 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol?
2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol has a molecular weight of 325.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethenoxyethoxy)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]-4,6-dimethylphenol is sourced from PubChem (CID 21301765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).