(4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide

C27H37N3O3 — CID 66885240

IUPAC(4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide
SMILESCc1noc(NC(=O)N2CC/C(=C\c3cccc(OC4CCC(C)(C)CC4)c3)C(C)C2)c1C
InChIInChI=1S/C27H37N3O3/c1-18-17-30(26(31)28-25-19(2)20(3)29-33-25)14-11-22(18)15-21-7-6-8-24(16-21)32-23-9-12-27(4,5)13-10-23/h6-8,15-16,18,23H,9-14,17H2,1-5H3,(H,28,31)/b22-15+
InChIKeyITRVEGYDIFZLID-PXLXIMEGSA-N
MW451.61 g/mol
LogP6.60
Rot. Bonds4

About (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide

(4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide (PubChem CID 66885240) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide
PubChem CID66885240
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide
SMILESCc1noc(NC(=O)N2CC/C(=C\c3cccc(OC4CCC(C)(C)CC4)c3)C(C)C2)c1C
InChIInChI=1S/C27H37N3O3/c1-18-17-30(26(31)28-25-19(2)20(3)29-33-25)14-11-22(18)15-21-7-6-8-24(16-21)32-23-9-12-27(4,5)13-10-23/h6-8,15-16,18,23H,9-14,17H2,1-5H3,(H,28,31)/b22-15+
InChIKeyITRVEGYDIFZLID-PXLXIMEGSA-N
XLogP6.60
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide (CID 66885240) is (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide is Cc1noc(NC(=O)N2CC/C(=C\c3cccc(OC4CCC(C)(C)CC4)c3)C(C)C2)c1C.
What is the InChIKey of (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide?
The InChIKey is ITRVEGYDIFZLID-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-18-17-30(26(31)28-25-19(2)20(3)29-33-25)14-11-22(18)15-21-7-6-8-24(16-21)32-23-9-12-27(4,5)13-10-23/h6-8,15-16,18,23H,9-14,17H2,1-5H3,(H,28,31)/b22-15+.
What are the key properties of (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide?
(4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-(4,4-dimethylcyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 66885240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).