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

C22H28ClN3O2 — CID 171473571

IUPAC2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESCC(C)OC1CCN(C(=O)N2CCC(=C(C#N)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-16(2)28-20-9-13-26(14-10-20)22(27)25-11-7-18(8-12-25)21(15-24)17-3-5-19(23)6-4-17/h3-6,16,20H,7-14H2,1-2H3
InChIKeyJHYYJCBHICBSQO-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.72
Rot. Bonds3

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

2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 171473571) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID171473571
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESCC(C)OC1CCN(C(=O)N2CCC(=C(C#N)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-16(2)28-20-9-13-26(14-10-20)22(27)25-11-7-18(8-12-25)21(15-24)17-3-5-19(23)6-4-17/h3-6,16,20H,7-14H2,1-2H3
InChIKeyJHYYJCBHICBSQO-UHFFFAOYSA-N
XLogP4.72
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.72
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-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (CID 171473571) is 2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is CC(C)OC1CCN(C(=O)N2CCC(=C(C#N)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is JHYYJCBHICBSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-16(2)28-20-9-13-26(14-10-20)22(27)25-11-7-18(8-12-25)21(15-24)17-3-5-19(23)6-4-17/h3-6,16,20H,7-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 401.94 g/mol, XLogP of 4.72, 3 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-(4-propan-2-yloxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 171473571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).