[4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate

C21H20N2O4 — CID 660445

IUPAC[4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1OC(C)=O
InChIInChI=1S/C21H20N2O4/c1-12(24)27-20-17(25-2)10-14(11-18(20)26-3)21-22-15-8-4-6-13-7-5-9-16(23-21)19(13)15/h4-11,21-23H,1-3H3
InChIKeyDEOHLIFPIZMPNM-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.32
Rot. Bonds4

About [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate

[4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate (PubChem CID 660445) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate
PubChem CID660445
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1OC(C)=O
InChIInChI=1S/C21H20N2O4/c1-12(24)27-20-17(25-2)10-14(11-18(20)26-3)21-22-15-8-4-6-13-7-5-9-16(23-21)19(13)15/h4-11,21-23H,1-3H3
InChIKeyDEOHLIFPIZMPNM-UHFFFAOYSA-N
XLogP4.32
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(4-propoxyphenyl)-2,3-dihydro-1H-perimidine
CID 1742045
4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenol
CID 760603
4-(2,3-dihydro-1H-perimidin-2-yl)-2-ethoxyphenol
CID 760604
2-(2,4,6-trimethoxyphenyl)-2,3-dihydro-1H-perimidine
CID 761632
2-(2,3-dimethoxyphenyl)-2,3-dihydro-1H-perimidine
CID 668463
5-(2,3-dihydroperimidin-2-yl)-2H-benzo[d]1,3-dioxolane
CID 256212
2-(4-ethoxy-3-methoxyphenyl)-2,3-dihydro-1H-perimidine
CID 761627
2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-perimidine
CID 256657
2-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-2,3-dihydro-1H-perimidine
CID 44142165
4-(2,3-Dihydro-1H-perimidin-2-YL)-2-methoxyphenyl acetate
CID 655850
5-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenol
CID 2863715
4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenol
CID 761640

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate (CID 660445) is [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate is COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate?
The InChIKey is DEOHLIFPIZMPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12(24)27-20-17(25-2)10-14(11-18(20)26-3)21-22-15-8-4-6-13-7-5-9-16(23-21)19(13)15/h4-11,21-23H,1-3H3.
What are the key properties of [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate?
[4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate has a molecular weight of 364.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 660445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).