(4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide

C26H31N3O2 — CID 67229064

IUPAC(4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnc2)CC/C1=C\c1cccc(OCC2CC=CCC2)c1
InChIInChI=1S/C26H31N3O2/c1-20-18-29(26(30)28-24-10-6-13-27-17-24)14-12-23(20)15-22-9-5-11-25(16-22)31-19-21-7-3-2-4-8-21/h2-3,5-6,9-11,13,15-17,20-21H,4,7-8,12,14,18-19H2,1H3,(H,28,30)/b23-15+
InChIKeyAZUFQEPCVJYVEG-HZHRSRAPSA-N
MW417.55 g/mol
LogP5.77
Rot. Bonds5

About (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide

(4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide (PubChem CID 67229064) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide
PubChem CID67229064
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnc2)CC/C1=C\c1cccc(OCC2CC=CCC2)c1
InChIInChI=1S/C26H31N3O2/c1-20-18-29(26(30)28-24-10-6-13-27-17-24)14-12-23(20)15-22-9-5-11-25(16-22)31-19-21-7-3-2-4-8-21/h2-3,5-6,9-11,13,15-17,20-21H,4,7-8,12,14,18-19H2,1H3,(H,28,30)/b23-15+
InChIKeyAZUFQEPCVJYVEG-HZHRSRAPSA-N
XLogP5.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide?
The IUPAC name of (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide (CID 67229064) is (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide is CC1CN(C(=O)Nc2cccnc2)CC/C1=C\c1cccc(OCC2CC=CCC2)c1.
What is the InChIKey of (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide?
The InChIKey is AZUFQEPCVJYVEG-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-20-18-29(26(30)28-24-10-6-13-27-17-24)14-12-23(20)15-22-9-5-11-25(16-22)31-19-21-7-3-2-4-8-21/h2-3,5-6,9-11,13,15-17,20-21H,4,7-8,12,14,18-19H2,1H3,(H,28,30)/b23-15+.
What are the key properties of (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide?
(4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 67229064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).