methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate

C15H23N3O2 — CID 63604074

IUPACmethyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
SMILESCCC1CN(c2ccc(N)cc2C(=O)OC)CCN1C
InChIInChI=1S/C15H23N3O2/c1-4-12-10-18(8-7-17(12)2)14-6-5-11(16)9-13(14)15(19)20-3/h5-6,9,12H,4,7-8,10,16H2,1-3H3
InChIKeyOKUSSJUHEDRGQM-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.59
Rot. Bonds3

About methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate

methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate (PubChem CID 63604074) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
PubChem CID63604074
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
SMILESCCC1CN(c2ccc(N)cc2C(=O)OC)CCN1C
InChIInChI=1S/C15H23N3O2/c1-4-12-10-18(8-7-17(12)2)14-6-5-11(16)9-13(14)15(19)20-3/h5-6,9,12H,4,7-8,10,16H2,1-3H3
InChIKeyOKUSSJUHEDRGQM-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311881
methyl 5-amino-2-(3-ethylmorpholin-4-yl)benzoate
CID 61305378
5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 63604640
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
4-amino-3-(3-ethyl-4-methylpiperazin-1-yl)-N-methylbenzamide
CID 63611183
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid
CID 63604256
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide
CID 107195878
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 114893045
methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 62479452

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate (CID 63604074) is methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate is CCC1CN(c2ccc(N)cc2C(=O)OC)CCN1C.
What is the InChIKey of methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate?
The InChIKey is OKUSSJUHEDRGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-12-10-18(8-7-17(12)2)14-6-5-11(16)9-13(14)15(19)20-3/h5-6,9,12H,4,7-8,10,16H2,1-3H3.
What are the key properties of methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate?
methyl 5-amino-2-(3-ethyl-4-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 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 63604074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).