[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

C22H27NO6 — CID 2337018

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)c(OC)c1OC
InChIInChI=1S/C22H27NO6/c1-13(2)15-9-7-8-14(3)19(15)23-18(24)12-29-22(25)16-10-11-17(26-4)21(28-6)20(16)27-5/h7-11,13H,12H2,1-6H3,(H,23,24)
InChIKeySVWNQVDJIJBYEK-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.94
Rot. Bonds8

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2337018) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2337018
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)c(OC)c1OC
InChIInChI=1S/C22H27NO6/c1-13(2)15-9-7-8-14(3)19(15)23-18(24)12-29-22(25)16-10-11-17(26-4)21(28-6)20(16)27-5/h7-11,13H,12H2,1-6H3,(H,23,24)
InChIKeySVWNQVDJIJBYEK-UHFFFAOYSA-N
XLogP3.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate with MolForge

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Related Compounds

1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854161
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572755
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42962998
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472486
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 18157675
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2379218
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2337018) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)c(OC)c1OC.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is SVWNQVDJIJBYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-13(2)15-9-7-8-14(3)19(15)23-18(24)12-29-22(25)16-10-11-17(26-4)21(28-6)20(16)27-5/h7-11,13H,12H2,1-6H3,(H,23,24).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2337018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).