ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate

C21H31N3O3 — CID 45245413

IUPACethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C1(N2CCN(CC)CC2)Cc2ccccc2C1
InChIInChI=1S/C21H31N3O3/c1-4-23-10-12-24(13-11-23)21(14-17-8-6-7-9-18(17)15-21)20(26)22(3)16-19(25)27-5-2/h6-9H,4-5,10-16H2,1-3H3
InChIKeyRZOYJKOBXVQTPE-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.18
Rot. Bonds6

About ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate

ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate (PubChem CID 45245413) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate
PubChem CID45245413
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C1(N2CCN(CC)CC2)Cc2ccccc2C1
InChIInChI=1S/C21H31N3O3/c1-4-23-10-12-24(13-11-23)21(14-17-8-6-7-9-18(17)15-21)20(26)22(3)16-19(25)27-5-2/h6-9H,4-5,10-16H2,1-3H3
InChIKeyRZOYJKOBXVQTPE-UHFFFAOYSA-N
XLogP1.18
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate (CID 45245413) is ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)C1(N2CCN(CC)CC2)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate?
The InChIKey is RZOYJKOBXVQTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-23-10-12-24(13-11-23)21(14-17-8-6-7-9-18(17)15-21)20(26)22(3)16-19(25)27-5-2/h6-9H,4-5,10-16H2,1-3H3.
What are the key properties of ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate?
ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate has a molecular weight of 373.50 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-methylamino]acetate is sourced from PubChem (CID 45245413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).