ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate

C23H30N2O4 — CID 11315503

IUPACethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)OCC
InChIInChI=1S/C23H30N2O4/c1-4-8-21(26)20(23(27)28-5-2)17-18-10-12-19(13-11-18)29-16-15-25(3)22-9-6-7-14-24-22/h6-7,9-14,20H,4-5,8,15-17H2,1-3H3
InChIKeyUJEMRSAMBXXLSZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.69
Rot. Bonds12

About ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate

ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate (PubChem CID 11315503) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
PubChem CID11315503
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)OCC
InChIInChI=1S/C23H30N2O4/c1-4-8-21(26)20(23(27)28-5-2)17-18-10-12-19(13-11-18)29-16-15-25(3)22-9-6-7-14-24-22/h6-7,9-14,20H,4-5,8,15-17H2,1-3H3
InChIKeyUJEMRSAMBXXLSZ-UHFFFAOYSA-N
XLogP3.69
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate?
The IUPAC name of ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate (CID 11315503) is ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate.
What is the SMILES notation for ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate?
The canonical SMILES for ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate is CCCC(=O)C(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate?
The InChIKey is UJEMRSAMBXXLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-4-8-21(26)20(23(27)28-5-2)17-18-10-12-19(13-11-18)29-16-15-25(3)22-9-6-7-14-24-22/h6-7,9-14,20H,4-5,8,15-17H2,1-3H3.
What are the key properties of ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate?
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate has a molecular weight of 398.50 g/mol, XLogP of 3.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate is sourced from PubChem (CID 11315503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).