1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride

C15H21ClN2O3 — CID 119401755

IUPAC1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-20-13-4-2-12(3-5-13)14(18)6-7-15(19)17-10-8-16-9-11-17;/h2-5,16H,6-11H2,1H3;1H
InChIKeyKJGUBVWUBZSYLZ-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.51
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride

1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride (PubChem CID 119401755) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
PubChem CID119401755
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-20-13-4-2-12(3-5-13)14(18)6-7-15(19)17-10-8-16-9-11-17;/h2-5,16H,6-11H2,1H3;1H
InChIKeyKJGUBVWUBZSYLZ-UHFFFAOYSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 82064884
1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 99946284
1-(4-methoxyphenyl)-4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)butane-1,4-dione
CID 50964654
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 133125787
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
1-piperazin-1-yl-3-(4-propanoylphenoxy)propan-1-one
CID 82147379
1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride (CID 119401755) is 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride is COc1ccc(C(=O)CCC(=O)N2CCNCC2)cc1.Cl.
What is the InChIKey of 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride?
The InChIKey is KJGUBVWUBZSYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c1-20-13-4-2-12(3-5-13)14(18)6-7-15(19)17-10-8-16-9-11-17;/h2-5,16H,6-11H2,1H3;1H.
What are the key properties of 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride?
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119401755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).