[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride

C27H38ClNO5 — CID 70555563

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
SMILESCc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)CCC(C)(C)C)cc1.Cl
InChIInChI=1S/C27H37NO5.ClH/c1-18-8-10-19(11-9-18)25(31)33-22-13-12-20(21(29)17-28-27(5,6)7)16-23(22)32-24(30)14-15-26(2,3)4;/h8-13,16,21,28-29H,14-15,17H2,1-7H3;1H
InChIKeySJMRHOQDDSIQFY-UHFFFAOYSA-N
MW492.06 g/mol
LogP5.79
Rot. Bonds8

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride (PubChem CID 70555563) has the molecular formula C27H38ClNO5 and a molecular weight of 492.06 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
PubChem CID70555563
Molecular FormulaC27H38ClNO5
Molecular Weight492.06 g/mol
Exact Mass491.24
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
SMILESCc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)CCC(C)(C)C)cc1.Cl
InChIInChI=1S/C27H37NO5.ClH/c1-18-8-10-19(11-9-18)25(31)33-22-13-12-20(21(29)17-28-27(5,6)7)16-23(22)32-24(30)14-15-26(2,3)4;/h8-13,16,21,28-29H,14-15,17H2,1-7H3;1H
InChIKeySJMRHOQDDSIQFY-UHFFFAOYSA-N
XLogP5.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 55.79
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-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[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-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
CID 54402014
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid
CID 88755115
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate
CID 54405113
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride (CID 70555563) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride is Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)CCC(C)(C)C)cc1.Cl.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride?
The InChIKey is SJMRHOQDDSIQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5.ClH/c1-18-8-10-19(11-9-18)25(31)33-22-13-12-20(21(29)17-28-27(5,6)7)16-23(22)32-24(30)14-15-26(2,3)4;/h8-13,16,21,28-29H,14-15,17H2,1-7H3;1H.
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride has a molecular weight of 492.06 g/mol, XLogP of 5.79, 8 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-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride is sourced from PubChem (CID 70555563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).