[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride

C31H38ClNO5 — CID 70582582

IUPAC[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
SMILESCCC(CNC(C)(C)C)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.Cl
InChIInChI=1S/C31H37NO5.ClH/c1-7-22(19-32-31(4,5)6)28(33)25-16-17-26(36-29(34)23-12-8-20(2)9-13-23)27(18-25)37-30(35)24-14-10-21(3)11-15-24;/h8-18,22,28,32-33H,7,19H2,1-6H3;1H
InChIKeySNPSZVOQFHOVPR-UHFFFAOYSA-N
MW540.10 g/mol
LogP6.61
Rot. Bonds9

About [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride

[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride (PubChem CID 70582582) has the molecular formula C31H38ClNO5 and a molecular weight of 540.10 g/mol. Its IUPAC name is [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
PubChem CID70582582
Molecular FormulaC31H38ClNO5
Molecular Weight540.10 g/mol
Exact Mass539.24
IUPAC Name[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
SMILESCCC(CNC(C)(C)C)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.Cl
InChIInChI=1S/C31H37NO5.ClH/c1-7-22(19-32-31(4,5)6)28(33)25-16-17-26(36-29(34)23-12-8-20(2)9-13-23)27(18-25)37-30(35)24-14-10-21(3)11-15-24;/h8-18,22,28,32-33H,7,19H2,1-6H3;1H
InChIKeySNPSZVOQFHOVPR-UHFFFAOYSA-N
XLogP6.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.10
LogP ≤ 56.61
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)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70552294
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70553079
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride?
The IUPAC name of [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride (CID 70582582) is [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride.
What is the SMILES notation for [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride?
The canonical SMILES for [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride is CCC(CNC(C)(C)C)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.Cl.
What is the InChIKey of [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride?
The InChIKey is SNPSZVOQFHOVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5.ClH/c1-7-22(19-32-31(4,5)6)28(33)25-16-17-26(36-29(34)23-12-8-20(2)9-13-23)27(18-25)37-30(35)24-14-10-21(3)11-15-24;/h8-18,22,28,32-33H,7,19H2,1-6H3;1H.
What are the key properties of [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride?
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride has a molecular weight of 540.10 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride is sourced from PubChem (CID 70582582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).