2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile

C18H20ClN3O2 — CID 166108381

IUPAC2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O2/c19-16-3-1-14(2-4-16)17(13-20)15-5-7-21(8-6-15)18(23)22-9-11-24-12-10-22/h1-4H,5-12H2
InChIKeyWLWUHUUWSZHXHX-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.17
Rot. Bonds1

About 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile

2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108381) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108381
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O2/c19-16-3-1-14(2-4-16)17(13-20)15-5-7-21(8-6-15)18(23)22-9-11-24-12-10-22/h1-4H,5-12H2
InChIKeyWLWUHUUWSZHXHX-UHFFFAOYSA-N
XLogP3.17
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.17
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 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108381) is 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(C(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is WLWUHUUWSZHXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-16-3-1-14(2-4-16)17(13-20)15-5-7-21(8-6-15)18(23)22-9-11-24-12-10-22/h1-4H,5-12H2.
What are the key properties of 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 345.83 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[1-(morpholine-4-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).