methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate

C17H19N3O4 — CID 110817851

IUPACmethyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C17H19N3O4/c1-24-16(22)6-5-15(21)19-7-9-20(10-8-19)17(23)14-4-2-3-13(11-14)12-18/h2-4,11H,5-10H2,1H3
InChIKeyRQXRPMSROXSUTH-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.80
Rot. Bonds4

About methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 110817851) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID110817851
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C17H19N3O4/c1-24-16(22)6-5-15(21)19-7-9-20(10-8-19)17(23)14-4-2-3-13(11-14)12-18/h2-4,11H,5-10H2,1H3
InChIKeyRQXRPMSROXSUTH-UHFFFAOYSA-N
XLogP0.80
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
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3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798444
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate (CID 110817851) is methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is RQXRPMSROXSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-16(22)6-5-15(21)19-7-9-20(10-8-19)17(23)14-4-2-3-13(11-14)12-18/h2-4,11H,5-10H2,1H3.
What are the key properties of methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 329.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110817851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).