1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

C21H34Cl2FN3O2 — CID 119834174

IUPAC1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)CC(C)C3CCCNC3)CC2)cc1F.Cl.Cl
InChIInChI=1S/C21H32FN3O2.2ClH/c1-16(18-4-3-7-23-14-18)12-21(26)25-10-8-24(9-11-25)15-17-5-6-20(27-2)19(22)13-17;;/h5-6,13,16,18,23H,3-4,7-12,14-15H2,1-2H3;2*1H
InChIKeyPUNNAEPBHZJVLY-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.35
Rot. Bonds6

About 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (PubChem CID 119834174) has the molecular formula C21H34Cl2FN3O2 and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
PubChem CID119834174
Molecular FormulaC21H34Cl2FN3O2
Molecular Weight450.43 g/mol
Exact Mass449.20
IUPAC Name1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)CC(C)C3CCCNC3)CC2)cc1F.Cl.Cl
InChIInChI=1S/C21H32FN3O2.2ClH/c1-16(18-4-3-7-23-14-18)12-21(26)25-10-8-24(9-11-25)15-17-5-6-20(27-2)19(22)13-17;;/h5-6,13,16,18,23H,3-4,7-12,14-15H2,1-2H3;2*1H
InChIKeyPUNNAEPBHZJVLY-UHFFFAOYSA-N
XLogP3.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119843705
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 124628305
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838146
1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119399409
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119765845
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
1-[4-(2-methoxyethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838543
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
N-(4-fluorophenyl)-2-[4-(3-piperidin-3-ylbutanoyl)piperazin-1-yl]acetamide
CID 119833319

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (CID 119834174) is 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is COc1ccc(CN2CCN(C(=O)CC(C)C3CCCNC3)CC2)cc1F.Cl.Cl.
What is the InChIKey of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The InChIKey is PUNNAEPBHZJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2.2ClH/c1-16(18-4-3-7-23-14-18)12-21(26)25-10-8-24(9-11-25)15-17-5-6-20(27-2)19(22)13-17;;/h5-6,13,16,18,23H,3-4,7-12,14-15H2,1-2H3;2*1H.
What are the key properties of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride has a molecular weight of 450.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119834174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).