5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C139H207F4N13O14 — CID 161159004

IUPAC5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCOC(CN2CCCCC2)C1.CC(C)(C)c1ccc(C(C)(C)O)cc1F.CC(C)(C)c1ccc2c(c1)OCO2.CC(F)Oc1ccc(C(C)(C)C)c(F)c1.COc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(OC)c1.COc1cccc(CC2CN(C(=O)C(C)(C)C)CCN2)c1.COc1ccccc1C(C)(C)C.Cc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(F)c1.Cc1ccccc1N1CCN(C(=O)C(C)(C)C)CC1.Cn1nnc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C17H26N2O3.C17H26N2O2.C16H23FN2O.C16H24N2O.C15H28N2O2.C13H19FO.C12H16F2O.C11H15N3.C11H14O2.C11H16O/c1-17(2,3)16(20)19-10-8-18(9-11-19)14-7-6-13(21-4)12-15(14)22-5;1-17(2,3)16(20)19-9-8-18-14(12-19)10-13-6-5-7-15(11-13)21-4;1-12-5-6-14(13(17)11-12)18-7-9-19(10-8-18)15(20)16(2,3)4;1-13-7-5-6-8-14(13)17-9-11-18(12-10-17)15(19)16(2,3)4;1-15(2,3)14(18)17-9-10-19-13(12-17)11-16-7-5-4-6-8-16;1-12(2,3)10-7-6-9(8-11(10)14)13(4,5)15;1-8(13)15-9-5-6-10(11(14)7-9)12(2,3)4;1-11(2,3)8-5-6-9-10(7-8)14(4)13-12-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-7-5-6-8-10(9)12-4/h6-7,12H,8-11H2,1-5H3;5-7,11,14,18H,8-10,12H2,1-4H3;5-6,11H,7-10H2,1-4H3;5-8H,9-12H2,1-4H3;13H,4-12H2,1-3H3;6-8,15H,1-5H3;5-8H,1-4H3;5-7H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3
InChIKeyUPRHPCKRHGBTJK-UHFFFAOYSA-N
MW2360.25 g/mol
LogP26.89
Rot. Bonds14

About 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 161159004) has the molecular formula C139H207F4N13O14 and a molecular weight of 2360.25 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID161159004
Molecular FormulaC139H207F4N13O14
Molecular Weight2360.25 g/mol
Exact Mass2358.58
IUPAC Name5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCOC(CN2CCCCC2)C1.CC(C)(C)c1ccc(C(C)(C)O)cc1F.CC(C)(C)c1ccc2c(c1)OCO2.CC(F)Oc1ccc(C(C)(C)C)c(F)c1.COc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(OC)c1.COc1cccc(CC2CN(C(=O)C(C)(C)C)CCN2)c1.COc1ccccc1C(C)(C)C.Cc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(F)c1.Cc1ccccc1N1CCN(C(=O)C(C)(C)C)CC1.Cn1nnc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C17H26N2O3.C17H26N2O2.C16H23FN2O.C16H24N2O.C15H28N2O2.C13H19FO.C12H16F2O.C11H15N3.C11H14O2.C11H16O/c1-17(2,3)16(20)19-10-8-18(9-11-19)14-7-6-13(21-4)12-15(14)22-5;1-17(2,3)16(20)19-9-8-18-14(12-19)10-13-6-5-7-15(11-13)21-4;1-12-5-6-14(13(17)11-12)18-7-9-19(10-8-18)15(20)16(2,3)4;1-13-7-5-6-8-14(13)17-9-11-18(12-10-17)15(19)16(2,3)4;1-15(2,3)14(18)17-9-10-19-13(12-17)11-16-7-5-4-6-8-16;1-12(2,3)10-7-6-9(8-11(10)14)13(4,5)15;1-8(13)15-9-5-6-10(11(14)7-9)12(2,3)4;1-11(2,3)8-5-6-9-10(7-8)14(4)13-12-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-7-5-6-8-10(9)12-4/h6-7,12H,8-11H2,1-5H3;5-7,11,14,18H,8-10,12H2,1-4H3;5-6,11H,7-10H2,1-4H3;5-8H,9-12H2,1-4H3;13H,4-12H2,1-3H3;6-8,15H,1-5H3;5-8H,1-4H3;5-7H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3
InChIKeyUPRHPCKRHGBTJK-UHFFFAOYSA-N
XLogP26.89
TPSA251.32 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002360.25
LogP ≤ 526.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 161159004) is 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCOC(CN2CCCCC2)C1.CC(C)(C)c1ccc(C(C)(C)O)cc1F.CC(C)(C)c1ccc2c(c1)OCO2.CC(F)Oc1ccc(C(C)(C)C)c(F)c1.COc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(OC)c1.COc1cccc(CC2CN(C(=O)C(C)(C)C)CCN2)c1.COc1ccccc1C(C)(C)C.Cc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(F)c1.Cc1ccccc1N1CCN(C(=O)C(C)(C)C)CC1.Cn1nnc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UPRHPCKRHGBTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C17H26N2O2.C16H23FN2O.C16H24N2O.C15H28N2O2.C13H19FO.C12H16F2O.C11H15N3.C11H14O2.C11H16O/c1-17(2,3)16(20)19-10-8-18(9-11-19)14-7-6-13(21-4)12-15(14)22-5;1-17(2,3)16(20)19-9-8-18-14(12-19)10-13-6-5-7-15(11-13)21-4;1-12-5-6-14(13(17)11-12)18-7-9-19(10-8-18)15(20)16(2,3)4;1-13-7-5-6-8-14(13)17-9-11-18(12-10-17)15(19)16(2,3)4;1-15(2,3)14(18)17-9-10-19-13(12-17)11-16-7-5-4-6-8-16;1-12(2,3)10-7-6-9(8-11(10)14)13(4,5)15;1-8(13)15-9-5-6-10(11(14)7-9)12(2,3)4;1-11(2,3)8-5-6-9-10(7-8)14(4)13-12-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-7-5-6-8-10(9)12-4/h6-7,12H,8-11H2,1-5H3;5-7,11,14,18H,8-10,12H2,1-4H3;5-6,11H,7-10H2,1-4H3;5-8H,9-12H2,1-4H3;13H,4-12H2,1-3H3;6-8,15H,1-5H3;5-8H,1-4H3;5-7H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 2360.25 g/mol, XLogP of 26.89, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-2-fluoro-4-(1-fluoroethoxy)benzene;2-(4-tert-butyl-3-fluorophenyl)propan-2-ol;1-tert-butyl-2-methoxybenzene;6-tert-butyl-1-methylbenzotriazole;1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2-dimethyl-1-[2-(piperidin-1-ylmethyl)morpholin-4-yl]propan-1-one;1-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 161159004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).