methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate

C14H19N3O3 — CID 82785791

IUPACmethyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
SMILESCOC(=O)c1ccc(N)c(N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C14H19N3O3/c1-10(18)16-5-7-17(8-6-16)13-9-11(14(19)20-2)3-4-12(13)15/h3-4,9H,5-8,15H2,1-2H3
InChIKeyRMRYFBVQHGMJSH-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.72
Rot. Bonds2

About methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate

methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate (PubChem CID 82785791) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
PubChem CID82785791
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
SMILESCOC(=O)c1ccc(N)c(N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C14H19N3O3/c1-10(18)16-5-7-17(8-6-16)13-9-11(14(19)20-2)3-4-12(13)15/h3-4,9H,5-8,15H2,1-2H3
InChIKeyRMRYFBVQHGMJSH-UHFFFAOYSA-N
XLogP0.72
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate?
The IUPAC name of methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate (CID 82785791) is methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate.
What is the SMILES notation for methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate?
The canonical SMILES for methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate is COC(=O)c1ccc(N)c(N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate?
The InChIKey is RMRYFBVQHGMJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(18)16-5-7-17(8-6-16)13-9-11(14(19)20-2)3-4-12(13)15/h3-4,9H,5-8,15H2,1-2H3.
What are the key properties of methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate?
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate has a molecular weight of 277.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate is sourced from PubChem (CID 82785791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).