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

C14H19NO4 — CID 60649490

IUPACmethyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
SMILESCCOC(=O)CCNCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO4/c1-3-19-13(16)8-9-15-10-11-4-6-12(7-5-11)14(17)18-2/h4-7,15H,3,8-10H2,1-2H3
InChIKeyUXONRDSVWUQYRA-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.52
Rot. Bonds7

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

methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate (PubChem CID 60649490) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
PubChem CID60649490
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
SMILESCCOC(=O)CCNCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO4/c1-3-19-13(16)8-9-15-10-11-4-6-12(7-5-11)14(17)18-2/h4-7,15H,3,8-10H2,1-2H3
InChIKeyUXONRDSVWUQYRA-UHFFFAOYSA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate
CID 161349596
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
ethyl 3-[(6-methoxy-3-pyridinyl)methylamino]propanoate
CID 62989927
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
CID 118176608

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate (CID 60649490) is methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate is CCOC(=O)CCNCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate?
The InChIKey is UXONRDSVWUQYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-19-13(16)8-9-15-10-11-4-6-12(7-5-11)14(17)18-2/h4-7,15H,3,8-10H2,1-2H3.
What are the key properties of methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate?
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate has a molecular weight of 265.31 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate is sourced from PubChem (CID 60649490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).