ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate

C24H32N2O6 — CID 10527266

IUPACethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C24H32N2O6/c1-3-31-23(29)17-25(15-19-9-5-7-11-21(19)27)13-14-26(18-24(30)32-4-2)16-20-10-6-8-12-22(20)28/h5-12,27-28H,3-4,13-18H2,1-2H3
InChIKeyAFXRWJHARZRDJX-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.53
Rot. Bonds13

About ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate

ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate (PubChem CID 10527266) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate
PubChem CID10527266
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Nameethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C24H32N2O6/c1-3-31-23(29)17-25(15-19-9-5-7-11-21(19)27)13-14-26(18-24(30)32-4-2)16-20-10-6-8-12-22(20)28/h5-12,27-28H,3-4,13-18H2,1-2H3
InChIKeyAFXRWJHARZRDJX-UHFFFAOYSA-N
XLogP2.53
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate (CID 10527266) is ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate is CCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1O)Cc1ccccc1O.
What is the InChIKey of ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate?
The InChIKey is AFXRWJHARZRDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-3-31-23(29)17-25(15-19-9-5-7-11-21(19)27)13-14-26(18-24(30)32-4-2)16-20-10-6-8-12-22(20)28/h5-12,27-28H,3-4,13-18H2,1-2H3.
What are the key properties of ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate?
ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate has a molecular weight of 444.53 g/mol, XLogP of 2.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 10527266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).