[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate

C19H18N2O4 — CID 151696036

IUPAC[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate
SMILESCC(=O)OCC(Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4/c1-13(22)25-12-17(21-16-5-2-14(11-20)3-6-16)15-4-7-18-19(10-15)24-9-8-23-18/h2-7,10,17,21H,8-9,12H2,1H3
InChIKeyRDOOUDDSFDRCDX-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.05
Rot. Bonds5

About [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate

[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate (PubChem CID 151696036) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate
PubChem CID151696036
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate
SMILESCC(=O)OCC(Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4/c1-13(22)25-12-17(21-16-5-2-14(11-20)3-6-16)15-4-7-18-19(10-15)24-9-8-23-18/h2-7,10,17,21H,8-9,12H2,1H3
InChIKeyRDOOUDDSFDRCDX-UHFFFAOYSA-N
XLogP3.05
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate
CID 150784043
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046992
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
4-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356188
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592469
N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374464
1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
2-(4-cyano-2-methoxyphenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 9459191

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate (CID 151696036) is [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate is CC(=O)OCC(Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate?
The InChIKey is RDOOUDDSFDRCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13(22)25-12-17(21-16-5-2-14(11-20)3-6-16)15-4-7-18-19(10-15)24-9-8-23-18/h2-7,10,17,21H,8-9,12H2,1H3.
What are the key properties of [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate?
[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate has a molecular weight of 338.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate is sourced from PubChem (CID 151696036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).