[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C20H21NO3 — CID 7706159

IUPAC[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H21NO3/c1-14-6-2-5-9-18(14)21-19(22)13-24-20(23)17-11-10-15-7-3-4-8-16(15)12-17/h2,5-6,9-12H,3-4,7-8,13H2,1H3,(H,21,22)
InChIKeyLSBUYEFOJPQXLA-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.67
Rot. Bonds4

About [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 7706159) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID7706159
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H21NO3/c1-14-6-2-5-9-18(14)21-19(22)13-24-20(23)17-11-10-15-7-3-4-8-16(15)12-17/h2,5-6,9-12H,3-4,7-8,13H2,1H3,(H,21,22)
InChIKeyLSBUYEFOJPQXLA-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010557
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706361
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010395
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706593
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010573
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(3-methoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706242
[2-(3,5-dichloroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706306

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 7706159) is [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is LSBUYEFOJPQXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-6-2-5-9-18(14)21-19(22)13-24-20(23)17-11-10-15-7-3-4-8-16(15)12-17/h2,5-6,9-12H,3-4,7-8,13H2,1H3,(H,21,22).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 7706159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).