ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

C19H25N3O6 — CID 3235635

IUPACethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1
InChIInChI=1S/C19H25N3O6/c1-4-27-19(24)22-9-7-21(8-10-22)18(23)17-12-15(20-28-17)14-11-13(25-2)5-6-16(14)26-3/h5-6,11,17H,4,7-10,12H2,1-3H3
InChIKeyPZNPYBYVYRREJI-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.50
Rot. Bonds5

About ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 3235635) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID3235635
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nameethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1
InChIInChI=1S/C19H25N3O6/c1-4-27-19(24)22-9-7-21(8-10-22)18(23)17-12-15(20-28-17)14-11-13(25-2)5-6-16(14)26-3/h5-6,11,17H,4,7-10,12H2,1-3H3
InChIKeyPZNPYBYVYRREJI-UHFFFAOYSA-N
XLogP1.50
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (CID 3235635) is ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1.
What is the InChIKey of ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is PZNPYBYVYRREJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-4-27-19(24)22-9-7-21(8-10-22)18(23)17-12-15(20-28-17)14-11-13(25-2)5-6-16(14)26-3/h5-6,11,17H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3235635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).