[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate

C22H25NO4 — CID 18197044

IUPAC[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(CO)cc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H25NO4/c1-15(19-11-10-17-4-2-3-5-20(17)12-19)23-21(25)14-27-22(26)18-8-6-16(13-24)7-9-18/h6-12,15,24H,2-5,13-14H2,1H3,(H,23,25)
InChIKeyBCGRQGPOIYKAFT-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.09
Rot. Bonds6

About [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate (PubChem CID 18197044) 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] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate
PubChem CID18197044
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] 4-(hydroxymethyl)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(CO)cc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H25NO4/c1-15(19-11-10-17-4-2-3-5-20(17)12-19)23-21(25)14-27-22(26)18-8-6-16(13-24)7-9-18/h6-12,15,24H,2-5,13-14H2,1H3,(H,23,25)
InChIKeyBCGRQGPOIYKAFT-UHFFFAOYSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-formylbenzoate
CID 8867330
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] quinoxaline-6-carboxylate
CID 8953625
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010009
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate
CID 46821270
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate
CID 8872401
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] thiophene-2-carboxylate
CID 8868827
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 8859886
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 16619935
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 26287949
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-oxochromene-2-carboxylate
CID 8867757
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 18123486

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate (CID 18197044) is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate is CC(NC(=O)COC(=O)c1ccc(CO)cc1)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is BCGRQGPOIYKAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(19-11-10-17-4-2-3-5-20(17)12-19)23-21(25)14-27-22(26)18-8-6-16(13-24)7-9-18/h6-12,15,24H,2-5,13-14H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate?
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.09, 6 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] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 18197044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).