methyl 3-(4-butanoylpiperazin-1-yl)benzoate

C16H22N2O3 — CID 113078437

IUPACmethyl 3-(4-butanoylpiperazin-1-yl)benzoate
SMILESCCCC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-3-5-15(19)18-10-8-17(9-11-18)14-7-4-6-13(12-14)16(20)21-2/h4,6-7,12H,3,5,8-11H2,1-2H3
InChIKeyQQRMYPHVYXEUKW-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-(4-butanoylpiperazin-1-yl)benzoate

methyl 3-(4-butanoylpiperazin-1-yl)benzoate (PubChem CID 113078437) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-(4-butanoylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-butanoylpiperazin-1-yl)benzoate
PubChem CID113078437
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 3-(4-butanoylpiperazin-1-yl)benzoate
SMILESCCCC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-3-5-15(19)18-10-8-17(9-11-18)14-7-4-6-13(12-14)16(20)21-2/h4,6-7,12H,3,5,8-11H2,1-2H3
InChIKeyQQRMYPHVYXEUKW-UHFFFAOYSA-N
XLogP1.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
CID 113103909
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
N-[3-(4-butanoylpiperazin-1-yl)phenyl]acetamide
CID 113078194
methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate
CID 113078614
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate
CID 113110616
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butanoylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-(4-butanoylpiperazin-1-yl)benzoate (CID 113078437) is methyl 3-(4-butanoylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(4-butanoylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-(4-butanoylpiperazin-1-yl)benzoate is CCCC(=O)N1CCN(c2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-(4-butanoylpiperazin-1-yl)benzoate?
The InChIKey is QQRMYPHVYXEUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-5-15(19)18-10-8-17(9-11-18)14-7-4-6-13(12-14)16(20)21-2/h4,6-7,12H,3,5,8-11H2,1-2H3.
What are the key properties of methyl 3-(4-butanoylpiperazin-1-yl)benzoate?
methyl 3-(4-butanoylpiperazin-1-yl)benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butanoylpiperazin-1-yl)benzoate is sourced from PubChem (CID 113078437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).