tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine

C76H117F2I7N7O11- — CID 158500782

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)COc1ccc(CN)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)OC(C)(C)C)cc1.CN1CCC(NCc2ccc(F)cc2)CC1.I[I-]I(I)I(I)I
InChIInChI=1S/C25H34FN3O2.C16H25NO3.C13H19FN2.C11H17NO.C10H18O5.CH4.I7/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;1-12(2)11-19-14-8-6-13(7-9-14)10-17-15(18)20-16(3,4)5;1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-9(2)8-13-11-5-3-10(7-12)4-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;1-5-7(4)6(2)3/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);6-9,12H,10-11H2,1-5H3,(H,17,18);2-5,13,15H,6-10H2,1H3;3-6,9H,7-8,12H2,1-2H3;1-6H3;1H4;/q;;;;;;-1
InChIKeyKJHDHUAOQMKXOF-UHFFFAOYSA-N
MW2231.13 g/mol
LogP18.43
Rot. Bonds22

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine (PubChem CID 158500782) has the molecular formula C76H117F2I7N7O11- and a molecular weight of 2231.13 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine
PubChem CID158500782
Molecular FormulaC76H117F2I7N7O11-
Molecular Weight2231.13 g/mol
Exact Mass2230.21
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)COc1ccc(CN)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)OC(C)(C)C)cc1.CN1CCC(NCc2ccc(F)cc2)CC1.I[I-]I(I)I(I)I
InChIInChI=1S/C25H34FN3O2.C16H25NO3.C13H19FN2.C11H17NO.C10H18O5.CH4.I7/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;1-12(2)11-19-14-8-6-13(7-9-14)10-17-15(18)20-16(3,4)5;1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-9(2)8-13-11-5-3-10(7-12)4-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;1-5-7(4)6(2)3/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);6-9,12H,10-11H2,1-5H3,(H,17,18);2-5,13,15H,6-10H2,1H3;3-6,9H,7-8,12H2,1-2H3;1-6H3;1H4;/q;;;;;;-1
InChIKeyKJHDHUAOQMKXOF-UHFFFAOYSA-N
XLogP18.43
TPSA204.72 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002231.13
LogP ≤ 518.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine (CID 158500782) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine is C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)COc1ccc(CN)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)OC(C)(C)C)cc1.CN1CCC(NCc2ccc(F)cc2)CC1.I[I-]I(I)I(I)I.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine?
The InChIKey is KJHDHUAOQMKXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2.C16H25NO3.C13H19FN2.C11H17NO.C10H18O5.CH4.I7/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;1-12(2)11-19-14-8-6-13(7-9-14)10-17-15(18)20-16(3,4)5;1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-9(2)8-13-11-5-3-10(7-12)4-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;1-5-7(4)6(2)3/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);6-9,12H,10-11H2,1-5H3,(H,17,18);2-5,13,15H,6-10H2,1H3;3-6,9H,7-8,12H2,1-2H3;1-6H3;1H4;/q;;;;;;-1.
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine has a molecular weight of 2231.13 g/mol, XLogP of 18.43, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine is sourced from PubChem (CID 158500782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).