1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride

C18H28ClFN2O3 — CID 119663996

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)CCCOc2cccc(F)c2)CC1
InChIInChI=1S/C18H27FN2O3.ClH/c19-15-4-1-5-17(14-15)24-12-2-6-18(22)21-10-7-16(8-11-21)23-13-3-9-20;/h1,4-5,14,16H,2-3,6-13,20H2;1H
InChIKeyILXMBNIFEBYGGO-UHFFFAOYSA-N
MW374.88 g/mol
LogP2.76
Rot. Bonds9

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride (PubChem CID 119663996) has the molecular formula C18H28ClFN2O3 and a molecular weight of 374.88 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride
PubChem CID119663996
Molecular FormulaC18H28ClFN2O3
Molecular Weight374.88 g/mol
Exact Mass374.18
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)CCCOc2cccc(F)c2)CC1
InChIInChI=1S/C18H27FN2O3.ClH/c19-15-4-1-5-17(14-15)24-12-2-6-18(22)21-10-7-16(8-11-21)23-13-3-9-20;/h1,4-5,14,16H,2-3,6-13,20H2;1H
InChIKeyILXMBNIFEBYGGO-UHFFFAOYSA-N
XLogP2.76
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 52.76
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

3-[3-[4-(3-aminopropoxy)piperidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119664640
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride
CID 119663088
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride
CID 119662837
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 119662482
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119661488
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 119664519
1-[4-(2-aminoethoxy)piperidin-1-yl]-3-phenoxypropan-1-one
CID 82688164

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride (CID 119663996) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride is Cl.NCCCOC1CCN(C(=O)CCCOc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride?
The InChIKey is ILXMBNIFEBYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3.ClH/c19-15-4-1-5-17(14-15)24-12-2-6-18(22)21-10-7-16(8-11-21)23-13-3-9-20;/h1,4-5,14,16H,2-3,6-13,20H2;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride has a molecular weight of 374.88 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119663996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).