[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate

C18H26N2O3 — CID 170712309

IUPAC[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(c1ccccc1)C1OC1N1CCN(C)CC1
InChIInChI=1S/C18H26N2O3/c1-13(2)18(21)23-15(14-7-5-4-6-8-14)16-17(22-16)20-11-9-19(3)10-12-20/h4-8,13,15-17H,9-12H2,1-3H3
InChIKeyVHIGOEQJLGEGLG-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.90
Rot. Bonds5

About [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate

[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate (PubChem CID 170712309) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate
PubChem CID170712309
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(c1ccccc1)C1OC1N1CCN(C)CC1
InChIInChI=1S/C18H26N2O3/c1-13(2)18(21)23-15(14-7-5-4-6-8-14)16-17(22-16)20-11-9-19(3)10-12-20/h4-8,13,15-17H,9-12H2,1-3H3
InChIKeyVHIGOEQJLGEGLG-UHFFFAOYSA-N
XLogP1.90
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen
CID 170712308
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695
[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate
CID 10892654
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806
[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate
CID 170712384
[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate
CID 170712433
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
(1-methylpiperidin-4-yl) (2R)-2-amino-2-phenylacetate
CID 61284960
N-[(1R)-3-amino-2-oxo-1-phenylpropyl]-4-methylpiperazine-1-carboxamide
CID 134270706
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
benzoic acid;1,4-dimethylpiperazine
CID 166460840
[[1-(methylsulfamoyl)piperidin-4-yl]-phenylmethyl] carbamate
CID 175222339

Frequently Asked Questions

What is the IUPAC name of [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate?
The IUPAC name of [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate (CID 170712309) is [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate.
What is the SMILES notation for [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate?
The canonical SMILES for [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate is CC(C)C(=O)OC(c1ccccc1)C1OC1N1CCN(C)CC1.
What is the InChIKey of [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate?
The InChIKey is VHIGOEQJLGEGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)18(21)23-15(14-7-5-4-6-8-14)16-17(22-16)20-11-9-19(3)10-12-20/h4-8,13,15-17H,9-12H2,1-3H3.
What are the key properties of [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate?
[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate has a molecular weight of 318.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate is sourced from PubChem (CID 170712309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).