methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate

C15H21NO4 — CID 62013375

IUPACmethyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
SMILESCCOC(=O)CCN(C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-4-20-14(17)9-10-16(2)11-12-5-7-13(8-6-12)15(18)19-3/h5-8H,4,9-11H2,1-3H3
InChIKeyNAIXJUICGFRDRY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.86
Rot. Bonds7

About methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate

methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate (PubChem CID 62013375) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
PubChem CID62013375
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
SMILESCCOC(=O)CCN(C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-4-20-14(17)9-10-16(2)11-12-5-7-13(8-6-12)15(18)19-3/h5-8H,4,9-11H2,1-3H3
InChIKeyNAIXJUICGFRDRY-UHFFFAOYSA-N
XLogP1.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
methyl 5-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]furan-2-carboxylate
CID 62012233
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
CID 91547880
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
methyl 4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 60646503
methyl 3-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]furan-2-carboxylate
CID 62011256

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate (CID 62013375) is methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate is CCOC(=O)CCN(C)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate?
The InChIKey is NAIXJUICGFRDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-14(17)9-10-16(2)11-12-5-7-13(8-6-12)15(18)19-3/h5-8H,4,9-11H2,1-3H3.
What are the key properties of methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate?
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 62013375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).