3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate

C16H23NO5 — CID 178081110

IUPAC3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate
SMILESCCN(CC)CCCOC(=O)c1cccc(COC(=O)O)c1
InChIInChI=1S/C16H23NO5/c1-3-17(4-2)9-6-10-21-15(18)14-8-5-7-13(11-14)12-22-16(19)20/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H,19,20)
InChIKeyYUSWHTLDUASXOI-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.77
Rot. Bonds9

About 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate

3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate (PubChem CID 178081110) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate.

Molecular Properties

Compound Name3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate
PubChem CID178081110
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate
SMILESCCN(CC)CCCOC(=O)c1cccc(COC(=O)O)c1
InChIInChI=1S/C16H23NO5/c1-3-17(4-2)9-6-10-21-15(18)14-8-5-7-13(11-14)12-22-16(19)20/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H,19,20)
InChIKeyYUSWHTLDUASXOI-UHFFFAOYSA-N
XLogP2.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.77
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

bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
propyl 3-(methoxymethyl)benzoate
CID 78846700
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate
CID 139952673
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
3-[3-(diethylamino)propyl]benzamide
CID 175291972
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
hexyl 3-(aminomethyl)benzoate
CID 61302496

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate?
The IUPAC name of 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate (CID 178081110) is 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate.
What is the SMILES notation for 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate?
The canonical SMILES for 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate is CCN(CC)CCCOC(=O)c1cccc(COC(=O)O)c1.
What is the InChIKey of 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate?
The InChIKey is YUSWHTLDUASXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-17(4-2)9-6-10-21-15(18)14-8-5-7-13(11-14)12-22-16(19)20/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate?
3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate has a molecular weight of 309.36 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate is sourced from PubChem (CID 178081110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).