3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine

C25H36N4O4 — CID 158726107

IUPAC3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine
SMILESCOc1ccc(C)c(N2CCNCC2)c1.COc1ccc(C)c(NCCN2CCOC2=O)c1
InChIInChI=1S/C13H18N2O3.C12H18N2O/c1-10-3-4-11(17-2)9-12(10)14-5-6-15-7-8-18-13(15)16;1-10-3-4-11(15-2)9-12(10)14-7-5-13-6-8-14/h3-4,9,14H,5-8H2,1-2H3;3-4,9,13H,5-8H2,1-2H3
InChIKeyIKNFMFAPBAMVLO-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.28
Rot. Bonds7

About 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine

3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine (PubChem CID 158726107) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine.

Molecular Properties

Compound Name3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine
PubChem CID158726107
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine
SMILESCOc1ccc(C)c(N2CCNCC2)c1.COc1ccc(C)c(NCCN2CCOC2=O)c1
InChIInChI=1S/C13H18N2O3.C12H18N2O/c1-10-3-4-11(17-2)9-12(10)14-5-6-15-7-8-18-13(15)16;1-10-3-4-11(15-2)9-12(10)14-7-5-13-6-8-14/h3-4,9,14H,5-8H2,1-2H3;3-4,9,13H,5-8H2,1-2H3
InChIKeyIKNFMFAPBAMVLO-UHFFFAOYSA-N
XLogP3.28
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine?
The IUPAC name of 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine (CID 158726107) is 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine.
What is the SMILES notation for 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine?
The canonical SMILES for 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine is COc1ccc(C)c(N2CCNCC2)c1.COc1ccc(C)c(NCCN2CCOC2=O)c1.
What is the InChIKey of 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine?
The InChIKey is IKNFMFAPBAMVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C12H18N2O/c1-10-3-4-11(17-2)9-12(10)14-5-6-15-7-8-18-13(15)16;1-10-3-4-11(15-2)9-12(10)14-7-5-13-6-8-14/h3-4,9,14H,5-8H2,1-2H3;3-4,9,13H,5-8H2,1-2H3.
What are the key properties of 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine?
3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine has a molecular weight of 456.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methoxy-2-methylanilino)ethyl]-1,3-oxazolidin-2-one;1-(5-methoxy-2-methylphenyl)piperazine is sourced from PubChem (CID 158726107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).