[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride

C20H30ClFN2O3 — CID 119662597

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)C2(c3cccc(F)c3)CCOCC2)CC1
InChIInChI=1S/C20H29FN2O3.ClH/c21-17-4-1-3-16(15-17)20(7-13-25-14-8-20)19(24)23-10-5-18(6-11-23)26-12-2-9-22;/h1,3-4,15,18H,2,5-14,22H2;1H
InChIKeyNDFLGWOLUFWXJQ-UHFFFAOYSA-N
MW400.92 g/mol
LogP2.65
Rot. Bonds6

About [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride (PubChem CID 119662597) has the molecular formula C20H30ClFN2O3 and a molecular weight of 400.92 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
PubChem CID119662597
Molecular FormulaC20H30ClFN2O3
Molecular Weight400.92 g/mol
Exact Mass400.19
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)C2(c3cccc(F)c3)CCOCC2)CC1
InChIInChI=1S/C20H29FN2O3.ClH/c21-17-4-1-3-16(15-17)20(7-13-25-14-8-20)19(24)23-10-5-18(6-11-23)26-12-2-9-22;/h1,3-4,15,18H,2,5-14,22H2;1H
InChIKeyNDFLGWOLUFWXJQ-UHFFFAOYSA-N
XLogP2.65
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 52.65
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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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119664552
[4-(3-aminopropoxy)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119661960
[4-(3-aminopropoxy)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119664663
(4-ethoxypiperidin-1-yl)-[1-(3-fluorophenyl)cyclopentyl]methanone
CID 60557113
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120818399
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone
CID 146076167
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[1-(3-fluorophenyl)cyclobutyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542872
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
CID 112836518

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride (CID 119662597) is [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)C2(c3cccc(F)c3)CCOCC2)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride?
The InChIKey is NDFLGWOLUFWXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3.ClH/c21-17-4-1-3-16(15-17)20(7-13-25-14-8-20)19(24)23-10-5-18(6-11-23)26-12-2-9-22;/h1,3-4,15,18H,2,5-14,22H2;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride has a molecular weight of 400.92 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119662597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).