ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate

C15H21N2O4+ — CID 7360402

IUPACethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[NH+]2CCOCC2)cc1
InChIInChI=1S/C15H20N2O4/c1-2-21-15(19)12-3-5-13(6-4-12)16-14(18)11-17-7-9-20-10-8-17/h3-6H,2,7-11H2,1H3,(H,16,18)/p+1
InChIKeyJLHPUIXVPSGTJS-UHFFFAOYSA-O
MW293.34 g/mol
LogP-0.28
Rot. Bonds5

About ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate

ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate (PubChem CID 7360402) has the molecular formula C15H21N2O4+ and a molecular weight of 293.34 g/mol. Its IUPAC name is ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
PubChem CID7360402
Molecular FormulaC15H21N2O4+
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Nameethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[NH+]2CCOCC2)cc1
InChIInChI=1S/C15H20N2O4/c1-2-21-15(19)12-3-5-13(6-4-12)16-14(18)11-17-7-9-20-10-8-17/h3-6H,2,7-11H2,1H3,(H,16,18)/p+1
InChIKeyJLHPUIXVPSGTJS-UHFFFAOYSA-O
XLogP-0.28
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930587
ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529311
N-[4-[(2-morpholin-4-ium-4-ylacetyl)amino]phenyl]benzamide
CID 7141196
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
methyl 4-[[(2-morpholin-4-ium-4-ylacetyl)amino]methyl]benzoate
CID 8903924
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8725016
propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8703836
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711432
N-(3,4-difluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654003

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate (CID 7360402) is ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[NH+]2CCOCC2)cc1.
What is the InChIKey of ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate?
The InChIKey is JLHPUIXVPSGTJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O4/c1-2-21-15(19)12-3-5-13(6-4-12)16-14(18)11-17-7-9-20-10-8-17/h3-6H,2,7-11H2,1H3,(H,16,18)/p+1.
What are the key properties of ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate?
ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate has a molecular weight of 293.34 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate is sourced from PubChem (CID 7360402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).