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

C21H26ClN3O2 — CID 166108273

IUPAC2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCC(CCO)CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c22-19-3-1-17(2-4-19)20(15-23)18-7-12-25(13-8-18)21(27)24-10-5-16(6-11-24)9-14-26/h1-4,16,26H,5-14H2
InChIKeyJONACKFUMNUWJU-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.93
Rot. Bonds3

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

2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile (PubChem CID 166108273) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
PubChem CID166108273
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCC(CCO)CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c22-19-3-1-17(2-4-19)20(15-23)18-7-12-25(13-8-18)21(27)24-10-5-16(6-11-24)9-14-26/h1-4,16,26H,5-14H2
InChIKeyJONACKFUMNUWJU-UHFFFAOYSA-N
XLogP3.93
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
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-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile (CID 166108273) is 2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(C(=O)N2CCC(CCO)CC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The InChIKey is JONACKFUMNUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c22-19-3-1-17(2-4-19)20(15-23)18-7-12-25(13-8-18)21(27)24-10-5-16(6-11-24)9-14-26/h1-4,16,26H,5-14H2.
What are the key properties of 2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile has a molecular weight of 387.91 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[1-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).