2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate

C17H27NO5 — CID 132794544

IUPAC2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCN(C)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C17H27NO5/c1-17(2,3)18(4)8-9-23-16(19)12-10-13(20-5)15(22-7)14(11-12)21-6/h10-11H,8-9H2,1-7H3
InChIKeyUXYIIIBGIVCILN-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.60
Rot. Bonds7

About 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate

2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 132794544) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
PubChem CID132794544
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCN(C)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C17H27NO5/c1-17(2,3)18(4)8-9-23-16(19)12-10-13(20-5)15(22-7)14(11-12)21-6/h10-11H,8-9H2,1-7H3
InChIKeyUXYIIIBGIVCILN-UHFFFAOYSA-N
XLogP2.60
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
CID 2912784
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
CID 659599
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
CID 8013600
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate
CID 155538004

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate (CID 132794544) is 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCN(C)C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is UXYIIIBGIVCILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-17(2,3)18(4)8-9-23-16(19)12-10-13(20-5)15(22-7)14(11-12)21-6/h10-11H,8-9H2,1-7H3.
What are the key properties of 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate?
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 325.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 132794544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).