4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride

C18H26ClFN2O2 — CID 119517719

IUPAC4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
SMILESCC(CC(=O)N1CCC(C(C)N)CC1)C(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C18H25FN2O2.ClH/c1-12(18(23)15-4-3-5-16(19)11-15)10-17(22)21-8-6-14(7-9-21)13(2)20;/h3-5,11-14H,6-10,20H2,1-2H3;1H
InChIKeyAXWZMMWKLBCALC-UHFFFAOYSA-N
MW356.87 g/mol
LogP3.04
Rot. Bonds5

About 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride

4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride (PubChem CID 119517719) has the molecular formula C18H26ClFN2O2 and a molecular weight of 356.87 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
PubChem CID119517719
Molecular FormulaC18H26ClFN2O2
Molecular Weight356.87 g/mol
Exact Mass356.17
IUPAC Name4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
SMILESCC(CC(=O)N1CCC(C(C)N)CC1)C(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C18H25FN2O2.ClH/c1-12(18(23)15-4-3-5-16(19)11-15)10-17(22)21-8-6-14(7-9-21)13(2)20;/h3-5,11-14H,6-10,20H2,1-2H3;1H
InChIKeyAXWZMMWKLBCALC-UHFFFAOYSA-N
XLogP3.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
CID 119593688
1-(3-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbutane-1,4-dione
CID 71984258
4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119622521
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909
(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112351
1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118066
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119520970
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119710258
1-(4-aminopiperidin-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119376448
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
4-(3-fluorophenyl)-1-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 126835524
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride?
The IUPAC name of 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride (CID 119517719) is 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride is CC(CC(=O)N1CCC(C(C)N)CC1)C(=O)c1cccc(F)c1.Cl.
What is the InChIKey of 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride?
The InChIKey is AXWZMMWKLBCALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2.ClH/c1-12(18(23)15-4-3-5-16(19)11-15)10-17(22)21-8-6-14(7-9-21)13(2)20;/h3-5,11-14H,6-10,20H2,1-2H3;1H.
What are the key properties of 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride?
4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride has a molecular weight of 356.87 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119517719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).