ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate

C21H26N2O4 — CID 4215220

IUPACethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(Cc2ccc(NCC(=O)OCC)cc2)cc1
InChIInChI=1S/C21H26N2O4/c1-3-26-20(24)14-22-18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)23-15-21(25)27-4-2/h5-12,22-23H,3-4,13-15H2,1-2H3
InChIKeyQNIIKDCVQHJAFD-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.23
Rot. Bonds10

About ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate

ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate (PubChem CID 4215220) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate
PubChem CID4215220
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(Cc2ccc(NCC(=O)OCC)cc2)cc1
InChIInChI=1S/C21H26N2O4/c1-3-26-20(24)14-22-18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)23-15-21(25)27-4-2/h5-12,22-23H,3-4,13-15H2,1-2H3
InChIKeyQNIIKDCVQHJAFD-UHFFFAOYSA-N
XLogP3.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate (CID 4215220) is ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate is CCOC(=O)CNc1ccc(Cc2ccc(NCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate?
The InChIKey is QNIIKDCVQHJAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-26-20(24)14-22-18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)23-15-21(25)27-4-2/h5-12,22-23H,3-4,13-15H2,1-2H3.
What are the key properties of ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate?
ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate has a molecular weight of 370.45 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]methyl]anilino]acetate is sourced from PubChem (CID 4215220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).