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

C16H27Cl2N3O2 — CID 120502403

IUPAC3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCOc1ccccc1N1CCN(C(=O)C(C)C(C)N)CC1.Cl.Cl
InChIInChI=1S/C16H25N3O2.2ClH/c1-12(13(2)17)16(20)19-10-8-18(9-11-19)14-6-4-5-7-15(14)21-3;;/h4-7,12-13H,8-11,17H2,1-3H3;2*1H
InChIKeyQKWKIYSFUVFVLR-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.17
Rot. Bonds4

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

3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120502403) has the molecular formula C16H27Cl2N3O2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120502403
Molecular FormulaC16H27Cl2N3O2
Molecular Weight364.32 g/mol
Exact Mass363.15
IUPAC Name3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCOc1ccccc1N1CCN(C(=O)C(C)C(C)N)CC1.Cl.Cl
InChIInChI=1S/C16H25N3O2.2ClH/c1-12(13(2)17)16(20)19-10-8-18(9-11-19)14-6-4-5-7-15(14)21-3;;/h4-7,12-13H,8-11,17H2,1-3H3;2*1H
InChIKeyQKWKIYSFUVFVLR-UHFFFAOYSA-N
XLogP2.17
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504044
(2S)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 22691105
3-amino-2-methoxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 106111168
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119888904
methyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 47016293
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796728
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 17383685
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
2-cyclopropyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110413880
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120502403) is 3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is COc1ccccc1N1CCN(C(=O)C(C)C(C)N)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is QKWKIYSFUVFVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.2ClH/c1-12(13(2)17)16(20)19-10-8-18(9-11-19)14-6-4-5-7-15(14)21-3;;/h4-7,12-13H,8-11,17H2,1-3H3;2*1H.
What are the key properties of 3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 364.32 g/mol, XLogP of 2.17, 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-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120502403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).