[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate

C20H18N2O3 — CID 655850

IUPAC[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OC(C)=O
InChIInChI=1S/C20H18N2O3/c1-12(23)25-17-10-9-14(11-18(17)24-2)20-21-15-7-3-5-13-6-4-8-16(22-20)19(13)15/h3-11,20-22H,1-2H3
InChIKeyDYAKFUDISYROKZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.31
Rot. Bonds3

About [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate

[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate (PubChem CID 655850) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate
PubChem CID655850
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OC(C)=O
InChIInChI=1S/C20H18N2O3/c1-12(23)25-17-10-9-14(11-18(17)24-2)20-21-15-7-3-5-13-6-4-8-16(22-20)19(13)15/h3-11,20-22H,1-2H3
InChIKeyDYAKFUDISYROKZ-UHFFFAOYSA-N
XLogP4.31
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate (CID 655850) is [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate is COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OC(C)=O.
What is the InChIKey of [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate?
The InChIKey is DYAKFUDISYROKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12(23)25-17-10-9-14(11-18(17)24-2)20-21-15-7-3-5-13-6-4-8-16(22-20)19(13)15/h3-11,20-22H,1-2H3.
What are the key properties of [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate?
[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate has a molecular weight of 334.38 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 655850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).