5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride

C16H24ClNO5 — CID 24838329

IUPAC5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride
SMILESCCN(CC)CCCOc1ccc(OC(C)=O)cc1C(=O)O.Cl
InChIInChI=1S/C16H23NO5.ClH/c1-4-17(5-2)9-6-10-21-15-8-7-13(22-12(3)18)11-14(15)16(19)20;/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,20);1H
InChIKeyAQCBLLTTYSDJST-UHFFFAOYSA-N
MW345.82 g/mol
LogP2.84
Rot. Bonds9

About 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride

5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride (PubChem CID 24838329) has the molecular formula C16H24ClNO5 and a molecular weight of 345.82 g/mol. Its IUPAC name is 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride
PubChem CID24838329
Molecular FormulaC16H24ClNO5
Molecular Weight345.82 g/mol
Exact Mass345.13
IUPAC Name5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride
SMILESCCN(CC)CCCOc1ccc(OC(C)=O)cc1C(=O)O.Cl
InChIInChI=1S/C16H23NO5.ClH/c1-4-17(5-2)9-6-10-21-15-8-7-13(22-12(3)18)11-14(15)16(19)20;/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,20);1H
InChIKeyAQCBLLTTYSDJST-UHFFFAOYSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-5-methoxybenzoic acid
CID 43213162
2,5-didodecoxybenzoic acid
CID 168826367
4-[2-(diethylamino)ethoxy]-2-ethylbenzoic acid
CID 69431703
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
[4-tert-butyl-3-[3-(diethylamino)propoxy]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 3088526
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
(3-carbonochloridoyl-4-ethoxyphenyl) acetate
CID 139652500
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride?
The IUPAC name of 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride (CID 24838329) is 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride?
The canonical SMILES for 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride is CCN(CC)CCCOc1ccc(OC(C)=O)cc1C(=O)O.Cl.
What is the InChIKey of 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride?
The InChIKey is AQCBLLTTYSDJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5.ClH/c1-4-17(5-2)9-6-10-21-15-8-7-13(22-12(3)18)11-14(15)16(19)20;/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,20);1H.
What are the key properties of 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride?
5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride has a molecular weight of 345.82 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 24838329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).