4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide

C18H22ClN3O — CID 166108298

IUPAC4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O/c1-3-21(4-2)18(23)22-11-9-15(10-12-22)17(13-20)14-5-7-16(19)8-6-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyKHTFRFAEXJJULA-UHFFFAOYSA-N
MW331.85 g/mol
LogP4.17
Rot. Bonds3

About 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide

4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide (PubChem CID 166108298) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide
PubChem CID166108298
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O/c1-3-21(4-2)18(23)22-11-9-15(10-12-22)17(13-20)14-5-7-16(19)8-6-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyKHTFRFAEXJJULA-UHFFFAOYSA-N
XLogP4.17
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-diethylpiperidine-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide (CID 166108298) is 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide is CCN(CC)C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide?
The InChIKey is KHTFRFAEXJJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-3-21(4-2)18(23)22-11-9-15(10-12-22)17(13-20)14-5-7-16(19)8-6-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide?
4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide has a molecular weight of 331.85 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide is sourced from PubChem (CID 166108298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).