[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate

C15H21N3O3 — CID 65456589

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C15H21N3O3/c1-11-3-4-13(16)12(9-11)15(20)21-10-14(19)18-7-5-17(2)6-8-18/h3-4,9H,5-8,10,16H2,1-2H3
InChIKeyUUSXJXXADCATLD-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.51
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate (PubChem CID 65456589) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate
PubChem CID65456589
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C15H21N3O3/c1-11-3-4-13(16)12(9-11)15(20)21-10-14(19)18-7-5-17(2)6-8-18/h3-4,9H,5-8,10,16H2,1-2H3
InChIKeyUUSXJXXADCATLD-UHFFFAOYSA-N
XLogP0.51
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.51
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

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62681347
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate
CID 61323119
(1-methylpiperidin-4-yl) 2-amino-5-methylbenzoate
CID 61284955
[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768625
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] benzoate
CID 14033043
(2-amino-5-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55083080
(2-morpholin-4-yl-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2611661
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434179
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434178
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519893
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149290

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate (CID 65456589) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)OCC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate?
The InChIKey is UUSXJXXADCATLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-3-4-13(16)12(9-11)15(20)21-10-14(19)18-7-5-17(2)6-8-18/h3-4,9H,5-8,10,16H2,1-2H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate has a molecular weight of 291.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate is sourced from PubChem (CID 65456589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).