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

C16H26Cl2FN3O2 — CID 120504044

IUPAC3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C(C)C(C)N)CC1.Cl.Cl
InChIInChI=1S/C16H24FN3O2.2ClH/c1-11(12(2)18)16(21)20-8-6-19(7-9-20)14-5-4-13(17)10-15(14)22-3;;/h4-5,10-12H,6-9,18H2,1-3H3;2*1H
InChIKeyGRWDJLVEUVPVRU-UHFFFAOYSA-N
MW382.31 g/mol
LogP2.31
Rot. Bonds4

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

3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120504044) has the molecular formula C16H26Cl2FN3O2 and a molecular weight of 382.31 g/mol. Its IUPAC name is 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120504044
Molecular FormulaC16H26Cl2FN3O2
Molecular Weight382.31 g/mol
Exact Mass381.14
IUPAC Name3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C(C)C(C)N)CC1.Cl.Cl
InChIInChI=1S/C16H24FN3O2.2ClH/c1-11(12(2)18)16(21)20-8-6-19(7-9-20)14-5-4-13(17)10-15(14)22-3;;/h4-5,10-12H,6-9,18H2,1-3H3;2*1H
InChIKeyGRWDJLVEUVPVRU-UHFFFAOYSA-N
XLogP2.31
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120504044) is 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is COc1cc(F)ccc1N1CCN(C(=O)C(C)C(C)N)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is GRWDJLVEUVPVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2.2ClH/c1-11(12(2)18)16(21)20-8-6-19(7-9-20)14-5-4-13(17)10-15(14)22-3;;/h4-5,10-12H,6-9,18H2,1-3H3;2*1H.
What are the key properties of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 382.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120504044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).