ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate

C16H25N3O2 — CID 114539655

IUPACethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CC(C)N(C)C(C)C2)c1N
InChIInChI=1S/C16H25N3O2/c1-5-21-16(20)13-7-6-8-14(15(13)17)19-9-11(2)18(4)12(3)10-19/h6-8,11-12H,5,9-10,17H2,1-4H3
InChIKeyDOLGCQZQPPOIAS-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate

ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate (PubChem CID 114539655) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate
PubChem CID114539655
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CC(C)N(C)C(C)C2)c1N
InChIInChI=1S/C16H25N3O2/c1-5-21-16(20)13-7-6-8-14(15(13)17)19-9-11(2)18(4)12(3)10-19/h6-8,11-12H,5,9-10,17H2,1-4H3
InChIKeyDOLGCQZQPPOIAS-UHFFFAOYSA-N
XLogP1.97
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.97
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

ethyl 2-amino-3-(2,6-dimethylthiomorpholin-4-yl)benzoate
CID 115546254
ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate
CID 115546701
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
ethyl 2-amino-3-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 115545734
ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
CID 115544087
ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate
CID 113333028
ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 57440411
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025
ethyl 2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)benzoate
CID 115546031
ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate
CID 115546129
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate (CID 114539655) is ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate is CCOC(=O)c1cccc(N2CC(C)N(C)C(C)C2)c1N.
What is the InChIKey of ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate?
The InChIKey is DOLGCQZQPPOIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-21-16(20)13-7-6-8-14(15(13)17)19-9-11(2)18(4)12(3)10-19/h6-8,11-12H,5,9-10,17H2,1-4H3.
What are the key properties of ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate?
ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate has a molecular weight of 291.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate is sourced from PubChem (CID 114539655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).