2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile

C21H26ClN3O2 — CID 166108370

IUPAC2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESCCOC1CCN(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-2-27-19-8-12-25(13-9-19)21(26)24-10-6-16(7-11-24)20(15-23)17-4-3-5-18(22)14-17/h3-5,14,19H,2,6-13H2,1H3
InChIKeyJWNCYSNRQREEQP-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.33
Rot. Bonds3

About 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile

2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108370) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108370
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESCCOC1CCN(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-2-27-19-8-12-25(13-9-19)21(26)24-10-6-16(7-11-24)20(15-23)17-4-3-5-18(22)14-17/h3-5,14,19H,2,6-13H2,1H3
InChIKeyJWNCYSNRQREEQP-UHFFFAOYSA-N
XLogP4.33
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.33
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-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108370) is 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is CCOC1CCN(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is JWNCYSNRQREEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-2-27-19-8-12-25(13-9-19)21(26)24-10-6-16(7-11-24)20(15-23)17-4-3-5-18(22)14-17/h3-5,14,19H,2,6-13H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 387.91 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[1-(4-ethoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).