[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate

C22H25NO4 — CID 16576091

IUPAC[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)CCCC3)cc1O
InChIInChI=1S/C22H25NO4/c1-14-7-8-19(12-20(14)24)22(26)27-13-21(25)23-15(2)17-10-9-16-5-3-4-6-18(16)11-17/h7-12,15,24H,3-6,13H2,1-2H3,(H,23,25)
InChIKeyWYWLODPQEYKFBI-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.61
Rot. Bonds5

About [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate (PubChem CID 16576091) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate
PubChem CID16576091
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)CCCC3)cc1O
InChIInChI=1S/C22H25NO4/c1-14-7-8-19(12-20(14)24)22(26)27-13-21(25)23-15(2)17-10-9-16-5-3-4-6-18(16)11-17/h7-12,15,24H,3-6,13H2,1-2H3,(H,23,25)
InChIKeyWYWLODPQEYKFBI-UHFFFAOYSA-N
XLogP3.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate (CID 16576091) is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)CCCC3)cc1O.
What is the InChIKey of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate?
The InChIKey is WYWLODPQEYKFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14-7-8-19(12-20(14)24)22(26)27-13-21(25)23-15(2)17-10-9-16-5-3-4-6-18(16)11-17/h7-12,15,24H,3-6,13H2,1-2H3,(H,23,25).
What are the key properties of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate?
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate has a molecular weight of 367.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 16576091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).