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

C19H22ClN3O — CID 166108356

IUPAC2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCCCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O/c20-17-6-4-15(5-7-17)18(14-21)16-8-12-23(13-9-16)19(24)22-10-2-1-3-11-22/h4-7H,1-3,8-13H2
InChIKeyPLHAGRXNDMIQFJ-UHFFFAOYSA-N
MW343.86 g/mol
LogP4.32
Rot. Bonds1

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

2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108356) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108356
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCCCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O/c20-17-6-4-15(5-7-17)18(14-21)16-8-12-23(13-9-16)19(24)22-10-2-1-3-11-22/h4-7H,1-3,8-13H2
InChIKeyPLHAGRXNDMIQFJ-UHFFFAOYSA-N
XLogP4.32
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.32
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 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108356) is 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(C(=O)N2CCCCC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is PLHAGRXNDMIQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c20-17-6-4-15(5-7-17)18(14-21)16-8-12-23(13-9-16)19(24)22-10-2-1-3-11-22/h4-7H,1-3,8-13H2.
What are the key properties of 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 343.86 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[1-(piperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).