1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine

C117H175N11O9 — CID 160913951

IUPAC1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine
SMILESCC(=O)c1cc(N2CCNCC2)nc(C(C)C)n1.CC(C)(C)c1cccc(C(=O)O)n1.CC(C)C(=O)c1cccc(C(C)(C)C)c1.CC(C)N1CCOCC1.CC(C)c1ccc(CNC(=O)OC(C)(C)C)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)n1ccnc1.CCC(=O)c1cccc(C(C)(C)C)c1.CCCC(=O)c1cccc(C(C)(C)C)c1.Cc1cccn1C(C)C
InChIInChI=1S/C15H23NO2.2C14H20O.C13H20N4O.C13H18O.C10H13NO2.C9H12.C8H13N.C8H11N.C7H15NO.C6H10N2/c1-11(2)13-8-6-12(7-9-13)10-16-14(17)18-15(3,4)5;1-10(2)13(15)11-7-6-8-12(9-11)14(3,4)5;1-5-7-13(15)11-8-6-9-12(10-11)14(2,3)4;1-9(2)13-15-11(10(3)18)8-12(16-13)17-6-4-14-5-7-17;1-5-12(14)10-7-6-8-11(9-10)13(2,3)4;1-10(2,3)8-6-4-5-7(11-8)9(12)13;1-8(2)9-6-4-3-5-7-9;1-7(2)9-6-4-5-8(9)3;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-6(2)8-4-3-7-5-8/h6-9,11H,10H2,1-5H3,(H,16,17);6-10H,1-5H3;6,8-10H,5,7H2,1-4H3;8-9,14H,4-7H2,1-3H3;6-9H,5H2,1-4H3;4-6H,1-3H3,(H,12,13);3-8H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3
InChIKeySRDPULJQUQHUBB-UHFFFAOYSA-N
MW1879.75 g/mol
LogP28.07
Rot. Bonds19

About 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine

1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine (PubChem CID 160913951) has the molecular formula C117H175N11O9 and a molecular weight of 1879.75 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine
PubChem CID160913951
Molecular FormulaC117H175N11O9
Molecular Weight1879.75 g/mol
Exact Mass1878.36
IUPAC Name1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine
SMILESCC(=O)c1cc(N2CCNCC2)nc(C(C)C)n1.CC(C)(C)c1cccc(C(=O)O)n1.CC(C)C(=O)c1cccc(C(C)(C)C)c1.CC(C)N1CCOCC1.CC(C)c1ccc(CNC(=O)OC(C)(C)C)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)n1ccnc1.CCC(=O)c1cccc(C(C)(C)C)c1.CCCC(=O)c1cccc(C(C)(C)C)c1.Cc1cccn1C(C)C
InChIInChI=1S/C15H23NO2.2C14H20O.C13H20N4O.C13H18O.C10H13NO2.C9H12.C8H13N.C8H11N.C7H15NO.C6H10N2/c1-11(2)13-8-6-12(7-9-13)10-16-14(17)18-15(3,4)5;1-10(2)13(15)11-7-6-8-12(9-11)14(3,4)5;1-5-7-13(15)11-8-6-9-12(10-11)14(2,3)4;1-9(2)13-15-11(10(3)18)8-12(16-13)17-6-4-14-5-7-17;1-5-12(14)10-7-6-8-11(9-10)13(2,3)4;1-10(2,3)8-6-4-5-7(11-8)9(12)13;1-8(2)9-6-4-3-5-7-9;1-7(2)9-6-4-5-8(9)3;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-6(2)8-4-3-7-5-8/h6-9,11H,10H2,1-5H3,(H,16,17);6-10H,1-5H3;6,8-10H,5,7H2,1-4H3;8-9,14H,4-7H2,1-3H3;6-9H,5H2,1-4H3;4-6H,1-3H3,(H,12,13);3-8H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3
InChIKeySRDPULJQUQHUBB-UHFFFAOYSA-N
XLogP28.07
TPSA245.96 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms137
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001879.75
LogP ≤ 528.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine?
The IUPAC name of 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine (CID 160913951) is 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine.
What is the SMILES notation for 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine?
The canonical SMILES for 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine is CC(=O)c1cc(N2CCNCC2)nc(C(C)C)n1.CC(C)(C)c1cccc(C(=O)O)n1.CC(C)C(=O)c1cccc(C(C)(C)C)c1.CC(C)N1CCOCC1.CC(C)c1ccc(CNC(=O)OC(C)(C)C)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)n1ccnc1.CCC(=O)c1cccc(C(C)(C)C)c1.CCCC(=O)c1cccc(C(C)(C)C)c1.Cc1cccn1C(C)C.
What is the InChIKey of 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine?
The InChIKey is SRDPULJQUQHUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.2C14H20O.C13H20N4O.C13H18O.C10H13NO2.C9H12.C8H13N.C8H11N.C7H15NO.C6H10N2/c1-11(2)13-8-6-12(7-9-13)10-16-14(17)18-15(3,4)5;1-10(2)13(15)11-7-6-8-12(9-11)14(3,4)5;1-5-7-13(15)11-8-6-9-12(10-11)14(2,3)4;1-9(2)13-15-11(10(3)18)8-12(16-13)17-6-4-14-5-7-17;1-5-12(14)10-7-6-8-11(9-10)13(2,3)4;1-10(2,3)8-6-4-5-7(11-8)9(12)13;1-8(2)9-6-4-3-5-7-9;1-7(2)9-6-4-5-8(9)3;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-6(2)8-4-3-7-5-8/h6-9,11H,10H2,1-5H3,(H,16,17);6-10H,1-5H3;6,8-10H,5,7H2,1-4H3;8-9,14H,4-7H2,1-3H3;6-9H,5H2,1-4H3;4-6H,1-3H3,(H,12,13);3-8H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3.
What are the key properties of 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine?
1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine has a molecular weight of 1879.75 g/mol, XLogP of 28.07, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)butan-1-one;1-(3-tert-butylphenyl)-2-methylpropan-1-one;1-(3-tert-butylphenyl)propan-1-one;tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate;6-tert-butylpyridine-2-carboxylic acid;cumene;2-methyl-1-propan-2-ylpyrrole;1-(6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-yl)ethanone;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;3-propan-2-ylpyridine is sourced from PubChem (CID 160913951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).