ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate

C22H29N3O4 — CID 155569498

IUPACethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate
SMILESC=CCc1ccc(OC)c(-c2cc(CN3CCN(CC(=O)OCC)CC3)on2)c1
InChIInChI=1S/C22H29N3O4/c1-4-6-17-7-8-21(27-3)19(13-17)20-14-18(29-23-20)15-24-9-11-25(12-10-24)16-22(26)28-5-2/h4,7-8,13-14H,1,5-6,9-12,15-16H2,2-3H3
InChIKeyXAXXBLWRALHOHM-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.76
Rot. Bonds9

About ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate

ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 155569498) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID155569498
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate
SMILESC=CCc1ccc(OC)c(-c2cc(CN3CCN(CC(=O)OCC)CC3)on2)c1
InChIInChI=1S/C22H29N3O4/c1-4-6-17-7-8-21(27-3)19(13-17)20-14-18(29-23-20)15-24-9-11-25(12-10-24)16-22(26)28-5-2/h4,7-8,13-14H,1,5-6,9-12,15-16H2,2-3H3
InChIKeyXAXXBLWRALHOHM-UHFFFAOYSA-N
XLogP2.76
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate (CID 155569498) is ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate is C=CCc1ccc(OC)c(-c2cc(CN3CCN(CC(=O)OCC)CC3)on2)c1.
What is the InChIKey of ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is XAXXBLWRALHOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-6-17-7-8-21(27-3)19(13-17)20-14-18(29-23-20)15-24-9-11-25(12-10-24)16-22(26)28-5-2/h4,7-8,13-14H,1,5-6,9-12,15-16H2,2-3H3.
What are the key properties of ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 399.49 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(2-methoxy-5-prop-2-enylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 155569498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).