[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride

C24H40ClNO5 — CID 70553089

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
SMILESCCC(C)CC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(=O)CC(C)CC.Cl
InChIInChI=1S/C24H39NO5.ClH/c1-8-16(3)12-22(27)29-20-11-10-18(19(26)15-25-24(5,6)7)14-21(20)30-23(28)13-17(4)9-2;/h10-11,14,16-17,19,25-26H,8-9,12-13,15H2,1-7H3;1H
InChIKeyZNKFVVRZHOSPRC-UHFFFAOYSA-N
MW458.04 g/mol
LogP5.21
Rot. Bonds11

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride (PubChem CID 70553089) has the molecular formula C24H40ClNO5 and a molecular weight of 458.04 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
PubChem CID70553089
Molecular FormulaC24H40ClNO5
Molecular Weight458.04 g/mol
Exact Mass457.26
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
SMILESCCC(C)CC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(=O)CC(C)CC.Cl
InChIInChI=1S/C24H39NO5.ClH/c1-8-16(3)12-22(27)29-20-11-10-18(19(26)15-25-24(5,6)7)14-21(20)30-23(28)13-17(4)9-2;/h10-11,14,16-17,19,25-26H,8-9,12-13,15H2,1-7H3;1H
InChIKeyZNKFVVRZHOSPRC-UHFFFAOYSA-N
XLogP5.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.04
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553091
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
CID 54071345
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70552688
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate
CID 54405113
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride (CID 70553089) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride is CCC(C)CC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(=O)CC(C)CC.Cl.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride?
The InChIKey is ZNKFVVRZHOSPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5.ClH/c1-8-16(3)12-22(27)29-20-11-10-18(19(26)15-25-24(5,6)7)14-21(20)30-23(28)13-17(4)9-2;/h10-11,14,16-17,19,25-26H,8-9,12-13,15H2,1-7H3;1H.
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride has a molecular weight of 458.04 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride is sourced from PubChem (CID 70553089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).