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

C22H28ClN3O2 — CID 166108375

IUPAC2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCC(CCCO)CC2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H28ClN3O2/c23-20-5-1-4-19(15-20)21(16-24)18-8-12-26(13-9-18)22(28)25-10-6-17(7-11-25)3-2-14-27/h1,4-5,15,17,27H,2-3,6-14H2
InChIKeyOTXNXUHGXVEJSG-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.32
Rot. Bonds4

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

2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile (PubChem CID 166108375) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
PubChem CID166108375
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCC(CCCO)CC2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H28ClN3O2/c23-20-5-1-4-19(15-20)21(16-24)18-8-12-26(13-9-18)22(28)25-10-6-17(7-11-25)3-2-14-27/h1,4-5,15,17,27H,2-3,6-14H2
InChIKeyOTXNXUHGXVEJSG-UHFFFAOYSA-N
XLogP4.32
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile (CID 166108375) is 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(C(=O)N2CCC(CCCO)CC2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
The InChIKey is OTXNXUHGXVEJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c23-20-5-1-4-19(15-20)21(16-24)18-8-12-26(13-9-18)22(28)25-10-6-17(7-11-25)3-2-14-27/h1,4-5,15,17,27H,2-3,6-14H2.
What are the key properties of 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile?
2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile has a molecular weight of 401.94 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[1-[4-(3-hydroxypropyl)piperidine-1-carbonyl]piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).