[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride

C23H32ClNO2 — CID 24835628

IUPAC[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride
SMILESCCN(CC)CC(OC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.Cl
InChIInChI=1S/C23H31NO2.ClH/c1-6-24(7-2)17-21(18-11-9-8-10-12-18)26-22(25)19-13-15-20(16-14-19)23(3,4)5;/h8-16,21H,6-7,17H2,1-5H3;1H
InChIKeyDNPUXLGFDFBUOE-UHFFFAOYSA-N
MW389.97 g/mol
LogP5.65
Rot. Bonds7

About [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride

[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride (PubChem CID 24835628) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride.

Molecular Properties

Compound Name[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride
PubChem CID24835628
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC Name[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride
SMILESCCN(CC)CC(OC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.Cl
InChIInChI=1S/C23H31NO2.ClH/c1-6-24(7-2)17-21(18-11-9-8-10-12-18)26-22(25)19-13-15-20(16-14-19)23(3,4)5;/h8-16,21H,6-7,17H2,1-5H3;1H
InChIKeyDNPUXLGFDFBUOE-UHFFFAOYSA-N
XLogP5.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(diethylamino)-1-phenylethyl] 2-phenylacetate;hydrochloride
CID 23615535
[1-(4-chlorophenyl)-2-(diethylamino)ethyl] 4-aminobenzoate
CID 24835610
[2-(diethylamino)-1-phenylethyl] 2-phenoxyacetate;hydrochloride
CID 131700838
[2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate
CID 170722930
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
CID 89434559
(2-benzoyloxy-2-phenylethyl)-ethyl-dimethylazanium
CID 24833212
[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
CID 101260855
1-phenylhexyl benzoate
CID 57263824
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride?
The IUPAC name of [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride (CID 24835628) is [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride.
What is the SMILES notation for [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride?
The canonical SMILES for [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride is CCN(CC)CC(OC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.Cl.
What is the InChIKey of [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride?
The InChIKey is DNPUXLGFDFBUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2.ClH/c1-6-24(7-2)17-21(18-11-9-8-10-12-18)26-22(25)19-13-15-20(16-14-19)23(3,4)5;/h8-16,21H,6-7,17H2,1-5H3;1H.
What are the key properties of [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride?
[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride has a molecular weight of 389.97 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride is sourced from PubChem (CID 24835628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).