ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate

C18H22N2O4 — CID 121432996

IUPACethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C18H22N2O4/c1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16/h3-6,11,13,19H,2,7-10,12H2,1H3
InChIKeyVUIFMWFPQOKASV-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate

ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate (PubChem CID 121432996) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
PubChem CID121432996
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C18H22N2O4/c1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16/h3-6,11,13,19H,2,7-10,12H2,1H3
InChIKeyVUIFMWFPQOKASV-UHFFFAOYSA-N
XLogP2.23
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate (CID 121432996) is ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1.
What is the InChIKey of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate?
The InChIKey is VUIFMWFPQOKASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16/h3-6,11,13,19H,2,7-10,12H2,1H3.
What are the key properties of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate?
ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate is sourced from PubChem (CID 121432996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).