4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide

C18H20ClN3O2 — CID 166108287

IUPAC4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1)C1COC1
InChIInChI=1S/C18H20ClN3O2/c1-21(16-11-24-12-16)18(23)22-8-6-14(7-9-22)17(10-20)13-2-4-15(19)5-3-13/h2-5,16H,6-9,11-12H2,1H3
InChIKeyQWZBOMKJRCNKMK-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.16
Rot. Bonds2

About 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide

4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide (PubChem CID 166108287) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide
PubChem CID166108287
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1)C1COC1
InChIInChI=1S/C18H20ClN3O2/c1-21(16-11-24-12-16)18(23)22-8-6-14(7-9-22)17(10-20)13-2-4-15(19)5-3-13/h2-5,16H,6-9,11-12H2,1H3
InChIKeyQWZBOMKJRCNKMK-UHFFFAOYSA-N
XLogP3.16
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.16
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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Related Compounds

[3-(4-Chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-morpholin-4-ylmethanone
CID 24899256
4-[(4-chlorophenyl)-cyanomethylidene]-N,N-diethylpiperidine-1-carboxamide
CID 166108298
2-(3-Chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108354
2-(4-Chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108356
2-(4-Chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108381
2-(4-Chlorophenyl)-2-[1-(4-propoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108429
2-(4-Chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108430
2-(3-Chlorophenyl)-2-[1-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
CID 166108490
2-(4-chlorophenyl)-2-[1-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
CID 171473550
4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
CID 171473567
2-(4-Chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 171473571
2-(4-Chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-4-ylidene]acetonitrile
CID 172089273

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide (CID 166108287) is 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide is CN(C(=O)N1CCC(=C(C#N)c2ccc(Cl)cc2)CC1)C1COC1.
What is the InChIKey of 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide?
The InChIKey is QWZBOMKJRCNKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-21(16-11-24-12-16)18(23)22-8-6-14(7-9-22)17(10-20)13-2-4-15(19)5-3-13/h2-5,16H,6-9,11-12H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide?
4-[(4-chlorophenyl)-cyanomethylidene]-N-methyl-N-(oxetan-3-yl)piperidine-1-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 3.16, 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-(oxetan-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166108287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).