1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one

C17H25FN2O2 — CID 119593930

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
SMILESCC(N)C1CCCN(C(=O)CCCOc2ccc(F)cc2)C1
InChIInChI=1S/C17H25FN2O2/c1-13(19)14-4-2-10-20(12-14)17(21)5-3-11-22-16-8-6-15(18)7-9-16/h6-9,13-14H,2-5,10-12,19H2,1H3
InChIKeyOTKNZKLGPODYCC-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.57
Rot. Bonds6

About 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one (PubChem CID 119593930) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
PubChem CID119593930
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
SMILESCC(N)C1CCCN(C(=O)CCCOc2ccc(F)cc2)C1
InChIInChI=1S/C17H25FN2O2/c1-13(19)14-4-2-10-20(12-14)17(21)5-3-11-22-16-8-6-15(18)7-9-16/h6-9,13-14H,2-5,10-12,19H2,1H3
InChIKeyOTKNZKLGPODYCC-UHFFFAOYSA-N
XLogP2.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
N-[4-[3-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluorobenzamide;hydrochloride
CID 119593706
1-[3-(1-aminoethyl)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119593481
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119594046
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119593799
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
[3-(1-aminoethyl)piperidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 119592675
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 125146243

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one (CID 119593930) is 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one is CC(N)C1CCCN(C(=O)CCCOc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The InChIKey is OTKNZKLGPODYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-13(19)14-4-2-10-20(12-14)17(21)5-3-11-22-16-8-6-15(18)7-9-16/h6-9,13-14H,2-5,10-12,19H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one has a molecular weight of 308.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one is sourced from PubChem (CID 119593930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).