[3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride

C18H22ClNO4 — CID 70553486

IUPAC[3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride
SMILESCCNCCc1ccc2cc(OC(C)=O)c(OC(C)=O)cc2c1.Cl
InChIInChI=1S/C18H21NO4.ClH/c1-4-19-8-7-14-5-6-15-10-17(22-12(2)20)18(23-13(3)21)11-16(15)9-14;/h5-6,9-11,19H,4,7-8H2,1-3H3;1H
InChIKeyYKEIVXVVHBHJQU-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.26
Rot. Bonds6

About [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride

[3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride (PubChem CID 70553486) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride
PubChem CID70553486
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name[3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride
SMILESCCNCCc1ccc2cc(OC(C)=O)c(OC(C)=O)cc2c1.Cl
InChIInChI=1S/C18H21NO4.ClH/c1-4-19-8-7-14-5-6-15-10-17(22-12(2)20)18(23-13(3)21)11-16(15)9-14;/h5-6,9-11,19H,4,7-8H2,1-3H3;1H
InChIKeyYKEIVXVVHBHJQU-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.26
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

[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride
CID 70554127
[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide
CID 70551589
N-[(6,7-dimethoxynaphthalen-2-yl)methyl]ethanamine;hydrochloride
CID 20541787
[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
CID 19794551
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
(6-octylnaphthalen-2-yl) acetate
CID 23026286
N-[2-(ethylamino)ethyl]-2-naphthalen-2-ylacetamide;hydrochloride
CID 119504641
N-ethyl-2-(3-ethyl-4-methylphenyl)ethanamine
CID 139471599
[3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride
CID 70550498
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
anisole;4-[2-(ethylamino)ethyl]benzoic acid
CID 174444655
2-[2-(6-methylnaphthalen-2-yl)ethylamino]acetamide
CID 115260174

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride?
The IUPAC name of [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride (CID 70553486) is [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride.
What is the SMILES notation for [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride?
The canonical SMILES for [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride is CCNCCc1ccc2cc(OC(C)=O)c(OC(C)=O)cc2c1.Cl.
What is the InChIKey of [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride?
The InChIKey is YKEIVXVVHBHJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4.ClH/c1-4-19-8-7-14-5-6-15-10-17(22-12(2)20)18(23-13(3)21)11-16(15)9-14;/h5-6,9-11,19H,4,7-8H2,1-3H3;1H.
What are the key properties of [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride?
[3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride is sourced from PubChem (CID 70553486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).