1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine

C117H177N13O7S — CID 158979626

IUPAC1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine
SMILESCC(=O)N1CC(Nc2cc(C(C)(C)C)c(C)cn2)C1.CC(C)(C)c1ccc(OCCN2CCCC2)cc1.CC(C)(C)c1ccnc(Cc2ccccn2)c1.CC(C)(C)c1ccnc(Cc2ccn[nH]2)c1.CCCCOc1ccc(C(C)(C)C)cc1.CCN(C)CCOc1ccc(C(C)(C)C)cc1.CN(C)CCOc1ccc(C(C)(C)C)cc1.Cc1cnc(CC2CN(S(C)(=O)=O)C2)cc1C(C)(C)C
InChIInChI=1S/C16H25NO.C15H23N3O.C15H24N2O2S.C15H18N2.C15H25NO.C14H23NO.C14H22O.C13H17N3/c1-16(2,3)14-6-8-15(9-7-14)18-13-12-17-10-4-5-11-17;1-10-7-16-14(6-13(10)15(3,4)5)17-12-8-18(9-12)11(2)19;1-11-8-16-13(7-14(11)15(2,3)4)6-12-9-17(10-12)20(5,18)19;1-15(2,3)12-7-9-17-14(10-12)11-13-6-4-5-8-16-13;1-6-16(5)11-12-17-14-9-7-13(8-10-14)15(2,3)4;1-14(2,3)12-6-8-13(9-7-12)16-11-10-15(4)5;1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4;1-13(2,3)10-4-6-14-12(8-10)9-11-5-7-15-16-11/h6-9H,4-5,10-13H2,1-3H3;6-7,12H,8-9H2,1-5H3,(H,16,17);7-8,12H,6,9-10H2,1-5H3;4-10H,11H2,1-3H3;7-10H,6,11-12H2,1-5H3;6-9H,10-11H2,1-5H3;7-10H,5-6,11H2,1-4H3;4-8H,9H2,1-3H3,(H,15,16)
InChIKeyJOVFRFNVNRQAMB-UHFFFAOYSA-N
MW1909.85 g/mol
LogP24.37
Rot. Bonds26

About 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine

1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine (PubChem CID 158979626) has the molecular formula C117H177N13O7S and a molecular weight of 1909.85 g/mol. Its IUPAC name is 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine.

Molecular Properties

Compound Name1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine
PubChem CID158979626
Molecular FormulaC117H177N13O7S
Molecular Weight1909.85 g/mol
Exact Mass1908.36
IUPAC Name1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine
SMILESCC(=O)N1CC(Nc2cc(C(C)(C)C)c(C)cn2)C1.CC(C)(C)c1ccc(OCCN2CCCC2)cc1.CC(C)(C)c1ccnc(Cc2ccccn2)c1.CC(C)(C)c1ccnc(Cc2ccn[nH]2)c1.CCCCOc1ccc(C(C)(C)C)cc1.CCN(C)CCOc1ccc(C(C)(C)C)cc1.CN(C)CCOc1ccc(C(C)(C)C)cc1.Cc1cnc(CC2CN(S(C)(=O)=O)C2)cc1C(C)(C)C
InChIInChI=1S/C16H25NO.C15H23N3O.C15H24N2O2S.C15H18N2.C15H25NO.C14H23NO.C14H22O.C13H17N3/c1-16(2,3)14-6-8-15(9-7-14)18-13-12-17-10-4-5-11-17;1-10-7-16-14(6-13(10)15(3,4)5)17-12-8-18(9-12)11(2)19;1-11-8-16-13(7-14(11)15(2,3)4)6-12-9-17(10-12)20(5,18)19;1-15(2,3)12-7-9-17-14(10-12)11-13-6-4-5-8-16-13;1-6-16(5)11-12-17-14-9-7-13(8-10-14)15(2,3)4;1-14(2,3)12-6-8-13(9-7-12)16-11-10-15(4)5;1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4;1-13(2,3)10-4-6-14-12(8-10)9-11-5-7-15-16-11/h6-9H,4-5,10-13H2,1-3H3;6-7,12H,8-9H2,1-5H3,(H,16,17);7-8,12H,6,9-10H2,1-5H3;4-10H,11H2,1-3H3;7-10H,6,11-12H2,1-5H3;6-9H,10-11H2,1-5H3;7-10H,5-6,11H2,1-4H3;4-8H,9H2,1-3H3,(H,15,16)
InChIKeyJOVFRFNVNRQAMB-UHFFFAOYSA-N
XLogP24.37
TPSA209.49 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001909.85
LogP ≤ 524.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine with MolForge

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Related Compounds

1-[3-[[5-methyl-4-(2-methylbutan-2-yl)-2-pyridinyl]amino]azetidin-1-yl]ethanone
CID 144655947
4-tert-butyl-5-methyl-2-(oxan-4-ylmethyl)pyridine;5-tert-butyl-1-methyl-N-(oxan-4-yl)pyrazol-3-amine;4-tert-butyl-5-methyl-2-(oxolan-3-ylmethyl)pyridine;6-tert-butylnaphthalen-2-ol;4-tert-butyl-2-(oxolan-3-ylmethyl)pyridine;1-[4-[(5-tert-butyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone;1-[4-[(5-tert-butyl-3-pyridinyl)oxy]piperidin-1-yl]ethanone;N-[3-(4-tert-butyl-2-pyridinyl)propyl]-N-methylacetamide;3-tert-butylquinoline;3-tert-butyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine;4-tert-butyl-2-(6,6,6-trifluorohexyl)pyridine
CID 162258240
N-butyl-4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxamide
CID 10361872
6-tert-butyl-5-methyl-N-(oxan-4-yl)pyrimidin-4-amine;4-tert-butyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine;4-tert-butyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-(oxolan-3-ylmethyl)pyrimidine;6-(3-tert-butylphenoxy)hexan-2-one;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;N'-(4-tert-butyl-2-pyridinyl)-N,N'-dimethylethane-1,2-diamine;1-[3-[(4-tert-butyl-2-pyridinyl)methyl]pyrrolidin-1-yl]ethanone;2-[(4-tert-butyl-2-pyridinyl)oxy]-N,N-dimethylethanamine;4-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine
CID 158703441
2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide
CID 166388677
cyclopropyl-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 10315209
[4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110252413
4-(2-phenoxyethyl)-N-pyridin-2-ylpiperazine-1-carboxamide
CID 87011077
1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55395381
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110253285
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815355

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine?
The IUPAC name of 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine (CID 158979626) is 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine.
What is the SMILES notation for 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine?
The canonical SMILES for 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine is CC(=O)N1CC(Nc2cc(C(C)(C)C)c(C)cn2)C1.CC(C)(C)c1ccc(OCCN2CCCC2)cc1.CC(C)(C)c1ccnc(Cc2ccccn2)c1.CC(C)(C)c1ccnc(Cc2ccn[nH]2)c1.CCCCOc1ccc(C(C)(C)C)cc1.CCN(C)CCOc1ccc(C(C)(C)C)cc1.CN(C)CCOc1ccc(C(C)(C)C)cc1.Cc1cnc(CC2CN(S(C)(=O)=O)C2)cc1C(C)(C)C.
What is the InChIKey of 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine?
The InChIKey is JOVFRFNVNRQAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO.C15H23N3O.C15H24N2O2S.C15H18N2.C15H25NO.C14H23NO.C14H22O.C13H17N3/c1-16(2,3)14-6-8-15(9-7-14)18-13-12-17-10-4-5-11-17;1-10-7-16-14(6-13(10)15(3,4)5)17-12-8-18(9-12)11(2)19;1-11-8-16-13(7-14(11)15(2,3)4)6-12-9-17(10-12)20(5,18)19;1-15(2,3)12-7-9-17-14(10-12)11-13-6-4-5-8-16-13;1-6-16(5)11-12-17-14-9-7-13(8-10-14)15(2,3)4;1-14(2,3)12-6-8-13(9-7-12)16-11-10-15(4)5;1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4;1-13(2,3)10-4-6-14-12(8-10)9-11-5-7-15-16-11/h6-9H,4-5,10-13H2,1-3H3;6-7,12H,8-9H2,1-5H3,(H,16,17);7-8,12H,6,9-10H2,1-5H3;4-10H,11H2,1-3H3;7-10H,6,11-12H2,1-5H3;6-9H,10-11H2,1-5H3;7-10H,5-6,11H2,1-4H3;4-8H,9H2,1-3H3,(H,15,16).
What are the key properties of 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine?
1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine has a molecular weight of 1909.85 g/mol, XLogP of 24.37, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-tert-butylbenzene;4-tert-butyl-5-methyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[3-[(4-tert-butyl-5-methyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;2-(4-tert-butylphenoxy)-N,N-dimethylethanamine;2-(4-tert-butylphenoxy)-N-ethyl-N-methylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;4-tert-butyl-2-(1H-pyrazol-5-ylmethyl)pyridine;4-tert-butyl-2-(pyridin-2-ylmethyl)pyridine is sourced from PubChem (CID 158979626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).