2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate

C15H21N3O3 — CID 54298045

IUPAC2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate
SMILESCC(=O)N1CCN(CCOC(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C15H21N3O3/c1-12(19)18-7-5-17(6-8-18)9-10-21-15(20)13-3-2-4-14(16)11-13/h2-4,11H,5-10,16H2,1H3
InChIKeySCEBYOXTTCKNOQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.59
Rot. Bonds4

About 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate

2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate (PubChem CID 54298045) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate
PubChem CID54298045
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate
SMILESCC(=O)N1CCN(CCOC(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C15H21N3O3/c1-12(19)18-7-5-17(6-8-18)9-10-21-15(20)13-3-2-4-14(16)11-13/h2-4,11H,5-10,16H2,1H3
InChIKeySCEBYOXTTCKNOQ-UHFFFAOYSA-N
XLogP0.59
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.59
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

(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
1-[4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazin-1-yl]ethanone
CID 82135880
2-(4-methylpiperazin-1-yl)ethyl 3-amino-4-methylbenzoate
CID 82891746
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate
CID 70026602
tetradecyl 3-aminobenzoate
CID 139931873
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate
CID 146365973
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7789969
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate (CID 54298045) is 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate is CC(=O)N1CCN(CCOC(=O)c2cccc(N)c2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate?
The InChIKey is SCEBYOXTTCKNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12(19)18-7-5-17(6-8-18)9-10-21-15(20)13-3-2-4-14(16)11-13/h2-4,11H,5-10,16H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate?
2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate has a molecular weight of 291.35 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate is sourced from PubChem (CID 54298045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).