2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate

C20H22N2O4 — CID 58727218

IUPAC2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C)C2=NCc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O4/c1-22(19-16-7-5-4-6-15(16)13-21-19)10-11-26-20(23)14-8-9-17(24-2)18(12-14)25-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyIMBGZKVYJLYRBR-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.75
Rot. Bonds6

About 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate

2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate (PubChem CID 58727218) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate
PubChem CID58727218
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C)C2=NCc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O4/c1-22(19-16-7-5-4-6-15(16)13-21-19)10-11-26-20(23)14-8-9-17(24-2)18(12-14)25-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyIMBGZKVYJLYRBR-UHFFFAOYSA-N
XLogP2.75
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
CID 2912784
2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate
CID 58727055
2-(N-methylanilino)ethyl naphthalene-2-carboxylate
CID 70658913
2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
CID 175234881
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2095942
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate
CID 3053323
[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate
CID 58727313

Frequently Asked Questions

What is the IUPAC name of 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate?
The IUPAC name of 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate (CID 58727218) is 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate.
What is the SMILES notation for 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate?
The canonical SMILES for 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCCN(C)C2=NCc3ccccc32)cc1OC.
What is the InChIKey of 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate?
The InChIKey is IMBGZKVYJLYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-22(19-16-7-5-4-6-15(16)13-21-19)10-11-26-20(23)14-8-9-17(24-2)18(12-14)25-3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate?
2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate has a molecular weight of 354.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 58727218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).