[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen

C22H39N3O3 — CID 170712308

IUPAC[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen
SMILESCC(C)C(=O)OC(c1ccccc1)C1OC1N1CCN(C)CC1.CNC(C)C.[H][H]
InChIInChI=1S/C18H26N2O3.C4H11N.H2/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;1-4(2)5-3;/h4-8,13,15-17H,9-12H2,1-3H3;4-5H,1-3H3;1H
InChIKeyLGYOGMTZQHVTMK-UHFFFAOYSA-N
MW393.57 g/mol
LogP2.76
Rot. Bonds6

About [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen

[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen (PubChem CID 170712308) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen.

Molecular Properties

Compound Name[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen
PubChem CID170712308
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Name[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen
SMILESCC(C)C(=O)OC(c1ccccc1)C1OC1N1CCN(C)CC1.CNC(C)C.[H][H]
InChIInChI=1S/C18H26N2O3.C4H11N.H2/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;1-4(2)5-3;/h4-8,13,15-17H,9-12H2,1-3H3;4-5H,1-3H3;1H
InChIKeyLGYOGMTZQHVTMK-UHFFFAOYSA-N
XLogP2.76
TPSA57.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
CID 170712309
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695
[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
[[1-(methylsulfamoyl)piperidin-4-yl]-phenylmethyl] carbamate
CID 175222339
[(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
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 61193066
N-[(1R)-3-amino-2-oxo-1-phenylpropyl]-4-methylpiperazine-1-carboxamide
CID 134270706
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 110357763

Frequently Asked Questions

What is the IUPAC name of [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen?
The IUPAC name of [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen (CID 170712308) is [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen.
What is the SMILES notation for [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen?
The canonical SMILES for [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen is CC(C)C(=O)OC(c1ccccc1)C1OC1N1CCN(C)CC1.CNC(C)C.[H][H].
What is the InChIKey of [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen?
The InChIKey is LGYOGMTZQHVTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C4H11N.H2/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;1-4(2)5-3;/h4-8,13,15-17H,9-12H2,1-3H3;4-5H,1-3H3;1H.
What are the key properties of [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen?
[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen has a molecular weight of 393.57 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen is sourced from PubChem (CID 170712308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).