tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline

C35H52N4O6 — CID 159218997

IUPACtert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline
SMILES[2H]C(C)(C)Oc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C)cc1[N+](=O)[O-].[2H]C(C)(C)Oc1cc(C2CCNCC2)c(C)cc1N
InChIInChI=1S/C20H28N2O5.C15H24N2O/c1-13(2)26-18-12-16(14(3)11-17(18)22(24)25)15-7-9-21(10-8-15)19(23)27-20(4,5)6;1-10(2)18-15-9-13(11(3)8-14(15)16)12-4-6-17-7-5-12/h7,11-13H,8-10H2,1-6H3;8-10,12,17H,4-7,16H2,1-3H3/i13D;10D
InChIKeyKRLCRRVKUADOPB-DGODBUTJSA-N
MW626.84 g/mol
LogP7.55
Rot. Bonds7

About tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline

tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline (PubChem CID 159218997) has the molecular formula C35H52N4O6 and a molecular weight of 626.84 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline
PubChem CID159218997
Molecular FormulaC35H52N4O6
Molecular Weight626.84 g/mol
Exact Mass626.40
IUPAC Nametert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline
SMILES[2H]C(C)(C)Oc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C)cc1[N+](=O)[O-].[2H]C(C)(C)Oc1cc(C2CCNCC2)c(C)cc1N
InChIInChI=1S/C20H28N2O5.C15H24N2O/c1-13(2)26-18-12-16(14(3)11-17(18)22(24)25)15-7-9-21(10-8-15)19(23)27-20(4,5)6;1-10(2)18-15-9-13(11(3)8-14(15)16)12-4-6-17-7-5-12/h7,11-13H,8-10H2,1-6H3;8-10,12,17H,4-7,16H2,1-3H3/i13D;10D
InChIKeyKRLCRRVKUADOPB-DGODBUTJSA-N
XLogP7.55
TPSA129.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol
CID 145172703
1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-(cyclopropylmethoxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane
CID 161022354
tert-butyl 4-(4-amino-5-methoxy-2-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxy-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-5-methoxy-2-methyl-4-nitrobenzene;1,5-dichloro-2-methyl-4-nitrobenzene;2-methoxy-5-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 161338251
1-bromo-5-fluoro-2-methyl-4-nitrobenzene;tert-butyl 4-[4-amino-5-(cyclopropylmethoxy)-2-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-methyl-5-(2-methylbutoxy)-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylmethanol;methane
CID 160598984
tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 130374887
tert-butyl 4-(2,5-dimethyl-2,3-dihydro-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135211688
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138678730
tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71133767
tert-butyl 4-(4-amino-2-ethenyl-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67155577
tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174385580
tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122648732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline?
The IUPAC name of tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline (CID 159218997) is tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline.
What is the SMILES notation for tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline?
The canonical SMILES for tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline is [2H]C(C)(C)Oc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C)cc1[N+](=O)[O-].[2H]C(C)(C)Oc1cc(C2CCNCC2)c(C)cc1N.
What is the InChIKey of tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline?
The InChIKey is KRLCRRVKUADOPB-DGODBUTJSA-N. The full InChI is InChI=1S/C20H28N2O5.C15H24N2O/c1-13(2)26-18-12-16(14(3)11-17(18)22(24)25)15-7-9-21(10-8-15)19(23)27-20(4,5)6;1-10(2)18-15-9-13(11(3)8-14(15)16)12-4-6-17-7-5-12/h7,11-13H,8-10H2,1-6H3;8-10,12,17H,4-7,16H2,1-3H3/i13D;10D.
What are the key properties of tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline?
tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline has a molecular weight of 626.84 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline is sourced from PubChem (CID 159218997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).