1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride

C18H28ClFN2O2 — CID 119664692

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(OCCCN)CC1)c1ccccc1F.Cl
InChIInChI=1S/C18H27FN2O2.ClH/c1-14(16-5-2-3-6-17(16)19)13-18(22)21-10-7-15(8-11-21)23-12-4-9-20;/h2-3,5-6,14-15H,4,7-13,20H2,1H3;1H
InChIKeyAVFAEZHJDCBFND-UHFFFAOYSA-N
MW358.89 g/mol
LogP3.10
Rot. Bonds7

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 119664692) has the molecular formula C18H28ClFN2O2 and a molecular weight of 358.89 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
PubChem CID119664692
Molecular FormulaC18H28ClFN2O2
Molecular Weight358.89 g/mol
Exact Mass358.18
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(OCCCN)CC1)c1ccccc1F.Cl
InChIInChI=1S/C18H27FN2O2.ClH/c1-14(16-5-2-3-6-17(16)19)13-18(22)21-10-7-15(8-11-21)23-12-4-9-20;/h2-3,5-6,14-15H,4,7-13,20H2,1H3;1H
InChIKeyAVFAEZHJDCBFND-UHFFFAOYSA-N
XLogP3.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119520970
1-[(3S)-3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 124688108
1-[3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 119166742
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119661795
1-[4-(3-aminopropoxy)piperidin-1-yl]-3,5-dimethylhexan-1-one;hydrochloride
CID 119663849
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
(3R)-3-(2-fluorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]butan-1-one
CID 124733179
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride
CID 119663996
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-cyclohexylbutan-1-one
CID 119664240
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119662392

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride (CID 119664692) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride is CC(CC(=O)N1CCC(OCCCN)CC1)c1ccccc1F.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is AVFAEZHJDCBFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2.ClH/c1-14(16-5-2-3-6-17(16)19)13-18(22)21-10-7-15(8-11-21)23-12-4-9-20;/h2-3,5-6,14-15H,4,7-13,20H2,1H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 358.89 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 119664692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).