[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride

C24H34ClNO5 — CID 70554536

IUPAC[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
SMILESCC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(C)=O.CCc1ccccc1.Cl
InChIInChI=1S/C16H23NO5.C8H10.ClH/c1-10(18)21-14-7-6-12(8-15(14)22-11(2)19)13(20)9-17-16(3,4)5;1-2-8-6-4-3-5-7-8;/h6-8,13,17,20H,9H2,1-5H3;3-7H,2H2,1H3;1H
InChIKeyIINMVYQQJWULEZ-UHFFFAOYSA-N
MW451.99 g/mol
LogP4.63
Rot. Bonds6

About [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride

[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride (PubChem CID 70554536) has the molecular formula C24H34ClNO5 and a molecular weight of 451.99 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
PubChem CID70554536
Molecular FormulaC24H34ClNO5
Molecular Weight451.99 g/mol
Exact Mass451.21
IUPAC Name[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
SMILESCC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(C)=O.CCc1ccccc1.Cl
InChIInChI=1S/C16H23NO5.C8H10.ClH/c1-10(18)21-14-7-6-12(8-15(14)22-11(2)19)13(20)9-17-16(3,4)5;1-2-8-6-4-3-5-7-8;/h6-8,13,17,20H,9H2,1-5H3;3-7H,2H2,1H3;1H
InChIKeyIINMVYQQJWULEZ-UHFFFAOYSA-N
XLogP4.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
[4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
CID 70582850
[2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate
CID 102021935
[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride
CID 70514327
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate
CID 54405113
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride?
The IUPAC name of [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride (CID 70554536) is [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride.
What is the SMILES notation for [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride?
The canonical SMILES for [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride is CC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(C)=O.CCc1ccccc1.Cl.
What is the InChIKey of [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride?
The InChIKey is IINMVYQQJWULEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5.C8H10.ClH/c1-10(18)21-14-7-6-12(8-15(14)22-11(2)19)13(20)9-17-16(3,4)5;1-2-8-6-4-3-5-7-8;/h6-8,13,17,20H,9H2,1-5H3;3-7H,2H2,1H3;1H.
What are the key properties of [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride?
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride has a molecular weight of 451.99 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride is sourced from PubChem (CID 70554536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).