5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene

C170H241N13O10S — CID 161011080

IUPAC5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene
SMILESCC(=O)N(C)CCN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CC(=O)N1CCC(Nc2cc(C(C)(C)C)ccn2)CC1.CC(C)(C)c1ccc2c(c1)CCCC2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cnc2ccccc2n1.CC(C)(C)c1csc2ccccc12.CN1CC(C(C)(C)C)c2ccccc21.CN1CCC(Cc2cc(C(C)(C)C)ccn2)C1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1CO.COc1ccc2cc(C(C)(C)C)ccc2c1.COc1ccc2oc(C(C)(C)C)cc2c1
InChIInChI=1S/C20H33N3O.C17H28N2O.C16H25N3O.C15H24N2.C15H18O.C14H20.C13H19N.C13H16O2.C12H14N2.C12H16O2.C12H14S.C11H14O2/c1-17(24)21(5)9-10-22-11-13-23(14-12-22)16-18-7-6-8-19(15-18)20(2,3)4;1-17(2,3)15-7-5-6-14(10-15)11-19-9-8-18(4)16(12-19)13-20;1-12(20)19-9-6-14(7-10-19)18-15-11-13(5-8-17-15)16(2,3)4;1-15(2,3)13-5-7-16-14(10-13)9-12-6-8-17(4)11-12;1-15(2,3)13-7-5-12-10-14(16-4)8-6-11(12)9-13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-8-9-7-10(14-4)5-6-11(9)15-12;1-12(2,3)11-8-13-9-6-4-5-7-10(9)14-11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h6-8,15H,9-14,16H2,1-5H3;5-7,10,16,20H,8-9,11-13H2,1-4H3;5,8,11,14H,6-7,9-10H2,1-4H3,(H,17,18);5,7,10,12H,6,8-9,11H2,1-4H3;5-10H,1-4H3;8-10H,4-7H2,1-3H3;5-8,11H,9H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3;4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3
InChIKeyTXCWFBWQRVUHPS-UHFFFAOYSA-N
MW2658.95 g/mol
LogP37.96
Rot. Bonds14

About 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene

5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 161011080) has the molecular formula C170H241N13O10S and a molecular weight of 2658.95 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene
PubChem CID161011080
Molecular FormulaC170H241N13O10S
Molecular Weight2658.95 g/mol
Exact Mass2656.85
IUPAC Name5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene
SMILESCC(=O)N(C)CCN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CC(=O)N1CCC(Nc2cc(C(C)(C)C)ccn2)CC1.CC(C)(C)c1ccc2c(c1)CCCC2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cnc2ccccc2n1.CC(C)(C)c1csc2ccccc12.CN1CC(C(C)(C)C)c2ccccc21.CN1CCC(Cc2cc(C(C)(C)C)ccn2)C1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1CO.COc1ccc2cc(C(C)(C)C)ccc2c1.COc1ccc2oc(C(C)(C)C)cc2c1
InChIInChI=1S/C20H33N3O.C17H28N2O.C16H25N3O.C15H24N2.C15H18O.C14H20.C13H19N.C13H16O2.C12H14N2.C12H16O2.C12H14S.C11H14O2/c1-17(24)21(5)9-10-22-11-13-23(14-12-22)16-18-7-6-8-19(15-18)20(2,3)4;1-17(2,3)15-7-5-6-14(10-15)11-19-9-8-18(4)16(12-19)13-20;1-12(20)19-9-6-14(7-10-19)18-15-11-13(5-8-17-15)16(2,3)4;1-15(2,3)13-5-7-16-14(10-13)9-12-6-8-17(4)11-12;1-15(2,3)13-7-5-12-10-14(16-4)8-6-11(12)9-13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-8-9-7-10(14-4)5-6-11(9)15-12;1-12(2,3)11-8-13-9-6-4-5-7-10(9)14-11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h6-8,15H,9-14,16H2,1-5H3;5-7,10,16,20H,8-9,11-13H2,1-4H3;5,8,11,14H,6-7,9-10H2,1-4H3,(H,17,18);5,7,10,12H,6,8-9,11H2,1-4H3;5-10H,1-4H3;8-10H,4-7H2,1-3H3;5-8,11H,9H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3;4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3
InChIKeyTXCWFBWQRVUHPS-UHFFFAOYSA-N
XLogP37.96
TPSA212.40 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002658.95
LogP ≤ 537.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene (CID 161011080) is 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene is CC(=O)N(C)CCN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CC(=O)N1CCC(Nc2cc(C(C)(C)C)ccn2)CC1.CC(C)(C)c1ccc2c(c1)CCCC2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cnc2ccccc2n1.CC(C)(C)c1csc2ccccc12.CN1CC(C(C)(C)C)c2ccccc21.CN1CCC(Cc2cc(C(C)(C)C)ccn2)C1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1CO.COc1ccc2cc(C(C)(C)C)ccc2c1.COc1ccc2oc(C(C)(C)C)cc2c1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is TXCWFBWQRVUHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.C17H28N2O.C16H25N3O.C15H24N2.C15H18O.C14H20.C13H19N.C13H16O2.C12H14N2.C12H16O2.C12H14S.C11H14O2/c1-17(24)21(5)9-10-22-11-13-23(14-12-22)16-18-7-6-8-19(15-18)20(2,3)4;1-17(2,3)15-7-5-6-14(10-15)11-19-9-8-18(4)16(12-19)13-20;1-12(20)19-9-6-14(7-10-19)18-15-11-13(5-8-17-15)16(2,3)4;1-15(2,3)13-5-7-16-14(10-13)9-12-6-8-17(4)11-12;1-15(2,3)13-7-5-12-10-14(16-4)8-6-11(12)9-13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-8-9-7-10(14-4)5-6-11(9)15-12;1-12(2,3)11-8-13-9-6-4-5-7-10(9)14-11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h6-8,15H,9-14,16H2,1-5H3;5-7,10,16,20H,8-9,11-13H2,1-4H3;5,8,11,14H,6-7,9-10H2,1-4H3,(H,17,18);5,7,10,12H,6,8-9,11H2,1-4H3;5-10H,1-4H3;8-10H,4-7H2,1-3H3;5-8,11H,9H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3;4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene?
5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 2658.95 g/mol, XLogP of 37.96, 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;3-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-1-methyl-2,3-dihydroindole;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;[4-[(3-tert-butylphenyl)methyl]-1-methylpiperazin-2-yl]methanol;N-[2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide;1-[4-[(4-tert-butyl-2-pyridinyl)amino]piperidin-1-yl]ethanone;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 161011080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).