[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone

C22H23ClN2O2 — CID 69320476

IUPAC[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H23ClN2O2/c1-24(2)20-8-4-6-18(16-20)21(26)25-13-11-22(27,12-14-25)10-9-17-5-3-7-19(23)15-17/h3-8,15-16,27H,11-14H2,1-2H3
InChIKeyWAGUZFILZADOBR-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.42
Rot. Bonds2

About [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone

[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 69320476) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID69320476
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H23ClN2O2/c1-24(2)20-8-4-6-18(16-20)21(26)25-13-11-22(27,12-14-25)10-9-17-5-3-7-19(23)15-17/h3-8,15-16,27H,11-14H2,1-2H3
InChIKeyWAGUZFILZADOBR-UHFFFAOYSA-N
XLogP3.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
CID 69320642
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
CID 107160983
N-(3-chlorophenyl)-4-[3-(dimethylamino)benzoyl]piperazine-1-carboxamide
CID 110365168
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 69323149
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 69318133
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 110365155
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7408927
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 69322193
4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol
CID 69322850

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone (CID 69320476) is [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is WAGUZFILZADOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-24(2)20-8-4-6-18(16-20)21(26)25-13-11-22(27,12-14-25)10-9-17-5-3-7-19(23)15-17/h3-8,15-16,27H,11-14H2,1-2H3.
What are the key properties of [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 382.89 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 69320476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).