5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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

C135H203N15O12S — CID 157437005

IUPAC5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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
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)c1cc(CC2CCN(S(C)(=O)=O)C2)ncn1.CC(C)(C)c1cc(OC2CCOCC2)ncn1.CC(C)(C)c1cccc2c1OCCO2.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.C14H23N3O2S.C13H20N2O2.C13H16O2.C12H16O2/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)13-8-12(15-10-16-13)7-11-5-6-17(9-11)20(4,18)19;1-13(2,3)11-8-12(15-9-14-11)17-10-4-6-16-7-5-10;1-13(2,3)12-8-9-7-10(14-4)5-6-11(9)15-12;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10/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;8,10-11H,5-7,9H2,1-4H3;8-10H,4-7H2,1-3H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3
InChIKeyBRFNGQGUQOEWQU-UHFFFAOYSA-N
MW2260.27 g/mol
LogP24.92
Rot. Bonds19

About 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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

5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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 (PubChem CID 157437005) has the molecular formula C135H203N15O12S and a molecular weight of 2260.27 g/mol. Its IUPAC name is 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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.

Molecular Properties

Compound Name5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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
PubChem CID157437005
Molecular FormulaC135H203N15O12S
Molecular Weight2260.27 g/mol
Exact Mass2258.55
IUPAC Name5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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
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)c1cc(CC2CCN(S(C)(=O)=O)C2)ncn1.CC(C)(C)c1cc(OC2CCOCC2)ncn1.CC(C)(C)c1cccc2c1OCCO2.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.C14H23N3O2S.C13H20N2O2.C13H16O2.C12H16O2/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)13-8-12(15-10-16-13)7-11-5-6-17(9-11)20(4,18)19;1-13(2,3)11-8-12(15-9-14-11)17-10-4-6-16-7-5-10;1-13(2,3)12-8-9-7-10(14-4)5-6-11(9)15-12;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10/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;8,10-11H,5-7,9H2,1-4H3;8-10H,4-7H2,1-3H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3
InChIKeyBRFNGQGUQOEWQU-UHFFFAOYSA-N
XLogP24.92
TPSA272.32 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002260.27
LogP ≤ 524.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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?
The IUPAC name of 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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 (CID 157437005) is 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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.
What is the SMILES notation for 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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?
The canonical SMILES for 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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 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)c1cc(CC2CCN(S(C)(=O)=O)C2)ncn1.CC(C)(C)c1cc(OC2CCOCC2)ncn1.CC(C)(C)c1cccc2c1OCCO2.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-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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?
The InChIKey is BRFNGQGUQOEWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.C17H28N2O.C16H25N3O.C15H24N2.C15H18O.C14H23N3O2S.C13H20N2O2.C13H16O2.C12H16O2/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)13-8-12(15-10-16-13)7-11-5-6-17(9-11)20(4,18)19;1-13(2,3)11-8-12(15-9-14-11)17-10-4-6-16-7-5-10;1-13(2,3)12-8-9-7-10(14-4)5-6-11(9)15-12;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10/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;8,10-11H,5-7,9H2,1-4H3;8-10H,4-7H2,1-3H3;5-8H,1-4H3;4-6H,7-8H2,1-3H3.
What are the key properties of 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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?
5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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 has a molecular weight of 2260.27 g/mol, XLogP of 24.92, 19 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5-methoxy-1-benzofuran;2-tert-butyl-6-methoxynaphthalene;4-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(oxan-4-yloxy)pyrimidine;[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 is sourced from PubChem (CID 157437005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).