[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C21H23NO4 — CID 55366721

IUPAC[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)C2CCCc3ccccc32)c1O
InChIInChI=1S/C21H23NO4/c1-14-7-5-11-17(20(14)24)21(25)26-13-19(23)22(2)18-12-6-9-15-8-3-4-10-16(15)18/h3-5,7-8,10-11,18,24H,6,9,12-13H2,1-2H3
InChIKeyIHGRJGTZNRDZMI-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.39
Rot. Bonds4

About [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 55366721) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID55366721
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)C2CCCc3ccccc32)c1O
InChIInChI=1S/C21H23NO4/c1-14-7-5-11-17(20(14)24)21(25)26-13-19(23)22(2)18-12-6-9-15-8-3-4-10-16(15)18/h3-5,7-8,10-11,18,24H,6,9,12-13H2,1-2H3
InChIKeyIHGRJGTZNRDZMI-UHFFFAOYSA-N
XLogP3.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927498
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9487988
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624932
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 55368026
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate
CID 60596461
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133931
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55364946
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55366794
N,2-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 134791703
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 9457603
2-(2-methoxyethoxy)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 103601646

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 55366721) is [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N(C)C2CCCc3ccccc32)c1O.
What is the InChIKey of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is IHGRJGTZNRDZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-7-5-11-17(20(14)24)21(25)26-13-19(23)22(2)18-12-6-9-15-8-3-4-10-16(15)18/h3-5,7-8,10-11,18,24H,6,9,12-13H2,1-2H3.
What are the key properties of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 55366721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).