[4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone

C22H30FN3O2 — CID 145421432

IUPAC[4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(F)(CNCCOC3=NCCC=C3)CC2)cc1C
InChIInChI=1S/C22H30FN3O2/c1-17-6-7-19(15-18(17)2)21(27)26-12-8-22(23,9-13-26)16-24-11-14-28-20-5-3-4-10-25-20/h3,5-7,15,24H,4,8-14,16H2,1-2H3
InChIKeyGVOKOARTXSZEQB-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.21
Rot. Bonds6

About [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone

[4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 145421432) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID145421432
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name[4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(F)(CNCCOC3=NCCC=C3)CC2)cc1C
InChIInChI=1S/C22H30FN3O2/c1-17-6-7-19(15-18(17)2)21(27)26-12-8-22(23,9-13-26)16-24-11-14-28-20-5-3-4-10-25-20/h3,5-7,15,24H,4,8-14,16H2,1-2H3
InChIKeyGVOKOARTXSZEQB-UHFFFAOYSA-N
XLogP3.21
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone (CID 145421432) is [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCC(F)(CNCCOC3=NCCC=C3)CC2)cc1C.
What is the InChIKey of [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is GVOKOARTXSZEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-17-6-7-19(15-18(17)2)21(27)26-12-8-22(23,9-13-26)16-24-11-14-28-20-5-3-4-10-25-20/h3,5-7,15,24H,4,8-14,16H2,1-2H3.
What are the key properties of [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
[4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 387.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 145421432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).