[3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate

C20H18N2O2 — CID 102114755

IUPAC[3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2CN(C)c3cccc4cccc2c34)c1
InChIInChI=1S/C20H18N2O2/c1-14(23)24-17-9-5-8-16(12-17)22-13-21(2)18-10-3-6-15-7-4-11-19(22)20(15)18/h3-12H,13H2,1-2H3
InChIKeyIYQPVFAPOJWLEI-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.31
Rot. Bonds2

About [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate

[3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate (PubChem CID 102114755) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate
PubChem CID102114755
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name[3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2CN(C)c3cccc4cccc2c34)c1
InChIInChI=1S/C20H18N2O2/c1-14(23)24-17-9-5-8-16(12-17)22-13-21(2)18-10-3-6-15-7-4-11-19(22)20(15)18/h3-12H,13H2,1-2H3
InChIKeyIYQPVFAPOJWLEI-UHFFFAOYSA-N
XLogP4.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate?
The IUPAC name of [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate (CID 102114755) is [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate.
What is the SMILES notation for [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate?
The canonical SMILES for [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate is CC(=O)Oc1cccc(N2CN(C)c3cccc4cccc2c34)c1.
What is the InChIKey of [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate?
The InChIKey is IYQPVFAPOJWLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-14(23)24-17-9-5-8-16(12-17)22-13-21(2)18-10-3-6-15-7-4-11-19(22)20(15)18/h3-12H,13H2,1-2H3.
What are the key properties of [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate?
[3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate has a molecular weight of 318.38 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-2H-perimidin-1-yl)phenyl] acetate is sourced from PubChem (CID 102114755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).