3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one

C122H170N8O20 — CID 158041804

IUPAC3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one
SMILESCC(C)C(=O)COCCN1CCN(C(C)C)CC1.CC(C)C(=O)COCCN1CCN(c2ccc(C(=O)C(C)C)cn2)CC1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccncc2)cc1.CC(C)OC1CC2(CC(OCC(=O)C(C)C)C2)C1
InChIInChI=1S/C20H31N3O3.C19H22O3.3C18H21NO3.C15H26O3.C14H28N2O2/c1-15(2)18(24)14-26-12-11-22-7-9-23(10-8-22)19-6-5-17(13-21-19)20(25)16(3)4;1-15(2)19(20)14-21-12-13-22-18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-14(2)18(20)13-21-11-12-22-17-5-3-15(4-6-17)16-7-9-19-10-8-16;2*1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;1-10(2)14(16)9-17-12-5-15(6-12)7-13(8-15)18-11(3)4;1-12(2)14(17)11-18-10-9-15-5-7-16(8-6-15)13(3)4/h5-6,13,15-16H,7-12,14H2,1-4H3;3-11,15H,12-14H2,1-2H3;3-10,14H,11-13H2,1-2H3;2*3-9,12,14H,10-11,13H2,1-2H3;10-13H,5-9H2,1-4H3;12-13H,5-11H2,1-4H3
InChIKeyFILBINXIQCLYJL-UHFFFAOYSA-N
MW2068.74 g/mol
LogP20.58
Rot. Bonds54

About 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one

3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one (PubChem CID 158041804) has the molecular formula C122H170N8O20 and a molecular weight of 2068.74 g/mol. Its IUPAC name is 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one
PubChem CID158041804
Molecular FormulaC122H170N8O20
Molecular Weight2068.74 g/mol
Exact Mass2067.25
IUPAC Name3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one
SMILESCC(C)C(=O)COCCN1CCN(C(C)C)CC1.CC(C)C(=O)COCCN1CCN(c2ccc(C(=O)C(C)C)cn2)CC1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccncc2)cc1.CC(C)OC1CC2(CC(OCC(=O)C(C)C)C2)C1
InChIInChI=1S/C20H31N3O3.C19H22O3.3C18H21NO3.C15H26O3.C14H28N2O2/c1-15(2)18(24)14-26-12-11-22-7-9-23(10-8-22)19-6-5-17(13-21-19)20(25)16(3)4;1-15(2)19(20)14-21-12-13-22-18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-14(2)18(20)13-21-11-12-22-17-5-3-15(4-6-17)16-7-9-19-10-8-16;2*1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;1-10(2)14(16)9-17-12-5-15(6-12)7-13(8-15)18-11(3)4;1-12(2)14(17)11-18-10-9-15-5-7-16(8-6-15)13(3)4/h5-6,13,15-16H,7-12,14H2,1-4H3;3-11,15H,12-14H2,1-2H3;3-10,14H,11-13H2,1-2H3;2*3-9,12,14H,10-11,13H2,1-2H3;10-13H,5-9H2,1-4H3;12-13H,5-11H2,1-4H3
InChIKeyFILBINXIQCLYJL-UHFFFAOYSA-N
XLogP20.58
TPSA311.84 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds54
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002068.74
LogP ≤ 520.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one (CID 158041804) is 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one is CC(C)C(=O)COCCN1CCN(C(C)C)CC1.CC(C)C(=O)COCCN1CCN(c2ccc(C(=O)C(C)C)cn2)CC1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccncc2)cc1.CC(C)OC1CC2(CC(OCC(=O)C(C)C)C2)C1.
What is the InChIKey of 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one?
The InChIKey is FILBINXIQCLYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.C19H22O3.3C18H21NO3.C15H26O3.C14H28N2O2/c1-15(2)18(24)14-26-12-11-22-7-9-23(10-8-22)19-6-5-17(13-21-19)20(25)16(3)4;1-15(2)19(20)14-21-12-13-22-18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-14(2)18(20)13-21-11-12-22-17-5-3-15(4-6-17)16-7-9-19-10-8-16;2*1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16;1-10(2)14(16)9-17-12-5-15(6-12)7-13(8-15)18-11(3)4;1-12(2)14(17)11-18-10-9-15-5-7-16(8-6-15)13(3)4/h5-6,13,15-16H,7-12,14H2,1-4H3;3-11,15H,12-14H2,1-2H3;3-10,14H,11-13H2,1-2H3;2*3-9,12,14H,10-11,13H2,1-2H3;10-13H,5-9H2,1-4H3;12-13H,5-11H2,1-4H3.
What are the key properties of 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one?
3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one has a molecular weight of 2068.74 g/mol, XLogP of 20.58, 54 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]butan-2-one;3-methyl-1-[2-(4-phenylphenoxy)ethoxy]butan-2-one;3-methyl-1-(2-propan-2-yloxyspiro[3.3]heptan-6-yl)oxybutan-2-one;3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]butan-2-one;bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one is sourced from PubChem (CID 158041804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).