methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate

C15H21N3O3 — CID 60953023

IUPACmethyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(C)c(N)c2)CC1
InChIInChI=1S/C15H21N3O3/c1-11-3-4-12(9-13(11)16)15(20)18-7-5-17(6-8-18)10-14(19)21-2/h3-4,9H,5-8,10,16H2,1-2H3
InChIKeyUABPZHMGKXTFOE-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.51
Rot. Bonds3

About methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate

methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate (PubChem CID 60953023) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate
PubChem CID60953023
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(C)c(N)c2)CC1
InChIInChI=1S/C15H21N3O3/c1-11-3-4-12(9-13(11)16)15(20)18-7-5-17(6-8-18)10-14(19)21-2/h3-4,9H,5-8,10,16H2,1-2H3
InChIKeyUABPZHMGKXTFOE-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

methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
CID 61114419
methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate
CID 107074672
methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
ethyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 166436255
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 54976973
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate (CID 60953023) is methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2ccc(C)c(N)c2)CC1.
What is the InChIKey of methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate?
The InChIKey is UABPZHMGKXTFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-3-4-12(9-13(11)16)15(20)18-7-5-17(6-8-18)10-14(19)21-2/h3-4,9H,5-8,10,16H2,1-2H3.
What are the key properties of methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate?
methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate 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 methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 60953023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).