4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide

C20H24ClN3O2 — CID 171473567

IUPAC4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1)C1CCOCC1
InChIInChI=1S/C20H24ClN3O2/c1-23(18-8-12-26-13-9-18)20(25)24-10-6-16(7-11-24)19(14-22)15-2-4-17(21)5-3-15/h2-5,18H,6-13H2,1H3
InChIKeyHXDKAZIQOWMSDQ-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.94
Rot. Bonds2

About 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide

4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide (PubChem CID 171473567) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
PubChem CID171473567
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1)C1CCOCC1
InChIInChI=1S/C20H24ClN3O2/c1-23(18-8-12-26-13-9-18)20(25)24-10-6-16(7-11-24)19(14-22)15-2-4-17(21)5-3-15/h2-5,18H,6-13H2,1H3
InChIKeyHXDKAZIQOWMSDQ-UHFFFAOYSA-N
XLogP3.94
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide (CID 171473567) is 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide is CN(C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1)C1CCOCC1.
What is the InChIKey of 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide?
The InChIKey is HXDKAZIQOWMSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-23(18-8-12-26-13-9-18)20(25)24-10-6-16(7-11-24)19(14-22)15-2-4-17(21)5-3-15/h2-5,18H,6-13H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide?
4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide has a molecular weight of 373.88 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 171473567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).