methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate

C16H25NO4 — CID 22098426

IUPACmethyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate
SMILESCCOC(CNCCc1ccc(C(=O)OC)cc1)OCC
InChIInChI=1S/C16H25NO4/c1-4-20-15(21-5-2)12-17-11-10-13-6-8-14(9-7-13)16(18)19-3/h6-9,15,17H,4-5,10-12H2,1-3H3
InChIKeyUUQVGUJFJZBSDO-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.00
Rot. Bonds10

About methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate

methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate (PubChem CID 22098426) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate
PubChem CID22098426
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate
SMILESCCOC(CNCCc1ccc(C(=O)OC)cc1)OCC
InChIInChI=1S/C16H25NO4/c1-4-20-15(21-5-2)12-17-11-10-13-6-8-14(9-7-13)16(18)19-3/h6-9,15,17H,4-5,10-12H2,1-3H3
InChIKeyUUQVGUJFJZBSDO-UHFFFAOYSA-N
XLogP2.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
CID 68756324
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate
CID 3310336
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
CID 79547520
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[2-(1-adamantylamino)ethyl]benzoate
CID 155665355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate (CID 22098426) is methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate is CCOC(CNCCc1ccc(C(=O)OC)cc1)OCC.
What is the InChIKey of methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate?
The InChIKey is UUQVGUJFJZBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-20-15(21-5-2)12-17-11-10-13-6-8-14(9-7-13)16(18)19-3/h6-9,15,17H,4-5,10-12H2,1-3H3.
What are the key properties of methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate?
methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate has a molecular weight of 295.38 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate is sourced from PubChem (CID 22098426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).