1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride

C18H26ClFN2O3 — CID 119435232

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCCCC2C(C)N)cc1F.Cl
InChIInChI=1S/C18H25FN2O3.ClH/c1-12(20)15-5-3-4-10-21(15)18(23)9-7-16(22)13-6-8-17(24-2)14(19)11-13;/h6,8,11-12,15H,3-5,7,9-10,20H2,1-2H3;1H
InChIKeyUUYCJNCYRGOFBU-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.95
Rot. Bonds6

About 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 119435232) has the molecular formula C18H26ClFN2O3 and a molecular weight of 372.87 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID119435232
Molecular FormulaC18H26ClFN2O3
Molecular Weight372.87 g/mol
Exact Mass372.16
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCCCC2C(C)N)cc1F.Cl
InChIInChI=1S/C18H25FN2O3.ClH/c1-12(20)15-5-3-4-10-21(15)18(23)9-7-16(22)13-6-8-17(24-2)14(19)11-13;/h6,8,11-12,15H,3-5,7,9-10,20H2,1-2H3;1H
InChIKeyUUYCJNCYRGOFBU-UHFFFAOYSA-N
XLogP2.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119434544
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
CID 119436666
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 119435917
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119434924
[2-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119435560
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125120163
3-cyclopentyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 43474035
1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
CID 119467509
[2-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 63255158

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride (CID 119435232) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride is COc1ccc(C(=O)CCC(=O)N2CCCCC2C(C)N)cc1F.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is UUYCJNCYRGOFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3.ClH/c1-12(20)15-5-3-4-10-21(15)18(23)9-7-16(22)13-6-8-17(24-2)14(19)11-13;/h6,8,11-12,15H,3-5,7,9-10,20H2,1-2H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 372.87 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119435232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).