methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate

C15H23N3O2 — CID 82796254

IUPACmethyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
SMILESCCN1CCN(c2cc(C(=O)OC)ccc2N)CC1C
InChIInChI=1S/C15H23N3O2/c1-4-17-7-8-18(10-11(17)2)14-9-12(15(19)20-3)5-6-13(14)16/h5-6,9,11H,4,7-8,10,16H2,1-3H3
InChIKeyNCGWUIYNOCGJOW-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.59
Rot. Bonds3

About methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate

methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate (PubChem CID 82796254) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
PubChem CID82796254
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
SMILESCCN1CCN(c2cc(C(=O)OC)ccc2N)CC1C
InChIInChI=1S/C15H23N3O2/c1-4-17-7-8-18(10-11(17)2)14-9-12(15(19)20-3)5-6-13(14)16/h5-6,9,11H,4,7-8,10,16H2,1-3H3
InChIKeyNCGWUIYNOCGJOW-UHFFFAOYSA-N
XLogP1.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.59
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

methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
CID 66598906
4-bromo-2-(4-ethyl-3-methylpiperazin-1-yl)aniline
CID 65342685
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzenesulfonamide
CID 82899584
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
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
4-(4-ethyl-3-methylpiperazin-1-yl)-2-methoxyaniline
CID 63677784
2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline
CID 63610820

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate (CID 82796254) is methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate is CCN1CCN(c2cc(C(=O)OC)ccc2N)CC1C.
What is the InChIKey of methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate?
The InChIKey is NCGWUIYNOCGJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-17-7-8-18(10-11(17)2)14-9-12(15(19)20-3)5-6-13(14)16/h5-6,9,11H,4,7-8,10,16H2,1-3H3.
What are the key properties of methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate?
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate has a molecular weight of 277.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 82796254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).