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

C20H24ClN3O2 — CID 166108354

IUPAC2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESCOC1CCN(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-26-18-7-11-24(12-8-18)20(25)23-9-5-15(6-10-23)19(14-22)16-3-2-4-17(21)13-16/h2-4,13,18H,5-12H2,1H3
InChIKeyFHPRLDWCEWYVNS-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.94
Rot. Bonds2

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

2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108354) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108354
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESCOC1CCN(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-26-18-7-11-24(12-8-18)20(25)23-9-5-15(6-10-23)19(14-22)16-3-2-4-17(21)13-16/h2-4,13,18H,5-12H2,1H3
InChIKeyFHPRLDWCEWYVNS-UHFFFAOYSA-N
XLogP3.94
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.94
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-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108354) is 2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is COC1CCN(C(=O)N2CCC(=C(C#N)c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is FHPRLDWCEWYVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-26-18-7-11-24(12-8-18)20(25)23-9-5-15(6-10-23)19(14-22)16-3-2-4-17(21)13-16/h2-4,13,18H,5-12H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(3-chlorophenyl)-2-[1-(4-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 373.88 g/mol, XLogP of 3.94, 2 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-methoxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).