4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride

C17H28Cl2FN3O3 — CID 120594750

IUPAC4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CC(CN)OC)CC1.Cl.Cl
InChIInChI=1S/C17H26FN3O3.2ClH/c1-23-15(11-19)10-17(22)21-7-5-20(6-8-21)12-13-9-14(18)3-4-16(13)24-2;;/h3-4,9,15H,5-8,10-12,19H2,1-2H3;2*1H
InChIKeyCWDHIJUMTXSZTQ-UHFFFAOYSA-N
MW412.33 g/mol
LogP1.69
Rot. Bonds7

About 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride

4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride (PubChem CID 120594750) has the molecular formula C17H28Cl2FN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
PubChem CID120594750
Molecular FormulaC17H28Cl2FN3O3
Molecular Weight412.33 g/mol
Exact Mass411.15
IUPAC Name4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CC(CN)OC)CC1.Cl.Cl
InChIInChI=1S/C17H26FN3O3.2ClH/c1-23-15(11-19)10-17(22)21-7-5-20(6-8-21)12-13-9-14(18)3-4-16(13)24-2;;/h3-4,9,15H,5-8,10-12,19H2,1-2H3;2*1H
InChIKeyCWDHIJUMTXSZTQ-UHFFFAOYSA-N
XLogP1.69
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride with MolForge

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Related Compounds

2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119833145
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120587315
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119833182
2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599796
N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112796113
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110767129
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride (CID 120594750) is 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride is COc1ccc(F)cc1CN1CCN(C(=O)CC(CN)OC)CC1.Cl.Cl.
What is the InChIKey of 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The InChIKey is CWDHIJUMTXSZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3.2ClH/c1-23-15(11-19)10-17(22)21-7-5-20(6-8-21)12-13-9-14(18)3-4-16(13)24-2;;/h3-4,9,15H,5-8,10-12,19H2,1-2H3;2*1H.
What are the key properties of 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride has a molecular weight of 412.33 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride is sourced from PubChem (CID 120594750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).