tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine

C98H132N17O11+ — CID 158255618

IUPACtert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc(Oc4ccccc4)cc3)c2)C1.CN(C)C(OC(C)(C)C)N(C)C.N#CCNc1ccc(Oc2ccccc2)cc1.Nc1ncnc2c(C3CCCNC3)cn(-c3ccc(Oc4ccccc4)cc3)c12.[C-]#[N+]/C(=C\O)C1CCCN(C(=O)OC(C)(C)C)C1.[C-]#[N+]CC1CCCN(C(=O)OC(C)(C)C)C1.[H+].[H]/N=C/N
InChIInChI=1S/C26H30N2O3.C23H23N5O.C14H12N2O.C13H20N2O3.C12H20N2O2.C9H22N2O.CH4N2/c1-26(2,3)31-25(29)28-16-7-8-20(19-28)21-15-17-27(18-21)22-11-13-24(14-12-22)30-23-9-5-4-6-10-23;24-23-22-21(26-15-27-23)20(16-5-4-12-25-13-16)14-28(22)17-8-10-19(11-9-17)29-18-6-2-1-3-7-18;15-10-11-16-12-6-8-14(9-7-12)17-13-4-2-1-3-5-13;1-13(2,3)18-12(17)15-7-5-6-10(8-15)11(9-16)14-4;1-12(2,3)16-11(15)14-7-5-6-10(9-14)8-13-4;1-9(2,3)12-8(10(4)5)11(6)7;2-1-3/h4-6,9-15,17-18,20H,7-8,16,19H2,1-3H3;1-3,6-11,14-16,25H,4-5,12-13H2,(H2,24,26,27);1-9,16H,11H2;9-10,16H,5-8H2,1-3H3;10H,5-9H2,1-3H3;8H,1-7H3;1H,(H3,2,3)/p+1/b;;;11-9-;;;
InChIKeyGHGBVWSEGVBHEQ-VJUDJNESSA-O
MW1724.24 g/mol
LogP20.44
Rot. Bonds17

About tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine

tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine (PubChem CID 158255618) has the molecular formula C98H132N17O11+ and a molecular weight of 1724.24 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
PubChem CID158255618
Molecular FormulaC98H132N17O11+
Molecular Weight1724.24 g/mol
Exact Mass1723.03
IUPAC Nametert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc(Oc4ccccc4)cc3)c2)C1.CN(C)C(OC(C)(C)C)N(C)C.N#CCNc1ccc(Oc2ccccc2)cc1.Nc1ncnc2c(C3CCCNC3)cn(-c3ccc(Oc4ccccc4)cc3)c12.[C-]#[N+]/C(=C\O)C1CCCN(C(=O)OC(C)(C)C)C1.[C-]#[N+]CC1CCCN(C(=O)OC(C)(C)C)C1.[H+].[H]/N=C/N
InChIInChI=1S/C26H30N2O3.C23H23N5O.C14H12N2O.C13H20N2O3.C12H20N2O2.C9H22N2O.CH4N2/c1-26(2,3)31-25(29)28-16-7-8-20(19-28)21-15-17-27(18-21)22-11-13-24(14-12-22)30-23-9-5-4-6-10-23;24-23-22-21(26-15-27-23)20(16-5-4-12-25-13-16)14-28(22)17-8-10-19(11-9-17)29-18-6-2-1-3-7-18;15-10-11-16-12-6-8-14(9-7-12)17-13-4-2-1-3-5-13;1-13(2,3)18-12(17)15-7-5-6-10(8-15)11(9-16)14-4;1-12(2,3)16-11(15)14-7-5-6-10(9-14)8-13-4;1-9(2,3)12-8(10(4)5)11(6)7;2-1-3/h4-6,9-15,17-18,20H,7-8,16,19H2,1-3H3;1-3,6-11,14-16,25H,4-5,12-13H2,(H2,24,26,27);1-9,16H,11H2;9-10,16H,5-8H2,1-3H3;10H,5-9H2,1-3H3;8H,1-7H3;1H,(H3,2,3)/p+1/b;;;11-9-;;;
InChIKeyGHGBVWSEGVBHEQ-VJUDJNESSA-O
XLogP20.44
TPSA320.35 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001724.24
LogP ≤ 520.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?
The IUPAC name of tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine (CID 158255618) is tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine.
What is the SMILES notation for tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?
The canonical SMILES for tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine is CC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc(Oc4ccccc4)cc3)c2)C1.CN(C)C(OC(C)(C)C)N(C)C.N#CCNc1ccc(Oc2ccccc2)cc1.Nc1ncnc2c(C3CCCNC3)cn(-c3ccc(Oc4ccccc4)cc3)c12.[C-]#[N+]/C(=C\O)C1CCCN(C(=O)OC(C)(C)C)C1.[C-]#[N+]CC1CCCN(C(=O)OC(C)(C)C)C1.[H+].[H]/N=C/N.
What is the InChIKey of tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?
The InChIKey is GHGBVWSEGVBHEQ-VJUDJNESSA-O. The full InChI is InChI=1S/C26H30N2O3.C23H23N5O.C14H12N2O.C13H20N2O3.C12H20N2O2.C9H22N2O.CH4N2/c1-26(2,3)31-25(29)28-16-7-8-20(19-28)21-15-17-27(18-21)22-11-13-24(14-12-22)30-23-9-5-4-6-10-23;24-23-22-21(26-15-27-23)20(16-5-4-12-25-13-16)14-28(22)17-8-10-19(11-9-17)29-18-6-2-1-3-7-18;15-10-11-16-12-6-8-14(9-7-12)17-13-4-2-1-3-5-13;1-13(2,3)18-12(17)15-7-5-6-10(8-15)11(9-16)14-4;1-12(2,3)16-11(15)14-7-5-6-10(9-14)8-13-4;1-9(2,3)12-8(10(4)5)11(6)7;2-1-3/h4-6,9-15,17-18,20H,7-8,16,19H2,1-3H3;1-3,6-11,14-16,25H,4-5,12-13H2,(H2,24,26,27);1-9,16H,11H2;9-10,16H,5-8H2,1-3H3;10H,5-9H2,1-3H3;8H,1-7H3;1H,(H3,2,3)/p+1/b;;;11-9-;;;.
What are the key properties of tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?
tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine has a molecular weight of 1724.24 g/mol, XLogP of 20.44, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine is sourced from PubChem (CID 158255618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).