ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate

C18H19NO5 — CID 102362141

IUPACethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate
SMILESCCOC(=O)C(NCc1ccccc1)c1cc2c(cc1O)OCO2
InChIInChI=1S/C18H19NO5/c1-2-22-18(21)17(19-10-12-6-4-3-5-7-12)13-8-15-16(9-14(13)20)24-11-23-15/h3-9,17,19-20H,2,10-11H2,1H3
InChIKeyRYFCPEFNWCQWPB-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.51
Rot. Bonds6

About ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate

ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate (PubChem CID 102362141) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate
PubChem CID102362141
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate
SMILESCCOC(=O)C(NCc1ccccc1)c1cc2c(cc1O)OCO2
InChIInChI=1S/C18H19NO5/c1-2-22-18(21)17(19-10-12-6-4-3-5-7-12)13-8-15-16(9-14(13)20)24-11-23-15/h3-9,17,19-20H,2,10-11H2,1H3
InChIKeyRYFCPEFNWCQWPB-UHFFFAOYSA-N
XLogP2.51
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate?
The IUPAC name of ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate (CID 102362141) is ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate?
The canonical SMILES for ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate is CCOC(=O)C(NCc1ccccc1)c1cc2c(cc1O)OCO2.
What is the InChIKey of ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate?
The InChIKey is RYFCPEFNWCQWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-2-22-18(21)17(19-10-12-6-4-3-5-7-12)13-8-15-16(9-14(13)20)24-11-23-15/h3-9,17,19-20H,2,10-11H2,1H3.
What are the key properties of ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate?
ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate has a molecular weight of 329.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-2-(6-hydroxy-1,3-benzodioxol-5-yl)acetate is sourced from PubChem (CID 102362141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).