[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone

C20H19ClN2O2 — CID 90104947

IUPAC[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1ccc(C#Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C20H19ClN2O2/c1-20(2)14-25-11-10-23(20)19(24)18-9-8-16(13-22-18)7-6-15-4-3-5-17(21)12-15/h3-5,8-9,12-13H,10-11,14H2,1-2H3
InChIKeyTVVKRRYSXWSDJT-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.39
Rot. Bonds1

About [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone

[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 90104947) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID90104947
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1ccc(C#Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C20H19ClN2O2/c1-20(2)14-25-11-10-23(20)19(24)18-9-8-16(13-22-18)7-6-15-4-3-5-17(21)12-15/h3-5,8-9,12-13H,10-11,14H2,1-2H3
InChIKeyTVVKRRYSXWSDJT-UHFFFAOYSA-N
XLogP3.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71456360
N-[(3,5-dichlorophenyl)methyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide
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N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-chloropyridine-2-carboxamide
CID 118521862
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3-chloro-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)benzamide
CID 3241051
(3-Chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 90104947) is [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone is CC1(C)COCCN1C(=O)c1ccc(C#Cc2cccc(Cl)c2)cn1.
What is the InChIKey of [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is TVVKRRYSXWSDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-20(2)14-25-11-10-23(20)19(24)18-9-8-16(13-22-18)7-6-15-4-3-5-17(21)12-15/h3-5,8-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone?
[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 354.84 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 90104947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).