[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate

C23H27NO4 — CID 2585306

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C23H27NO4/c1-2-3-15-27-19-13-11-18(12-14-19)23(26)28-16-22(25)24-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,11-14,21H,2-3,6,8,10,15-16H2,1H3,(H,24,25)/t21-/m1/s1
InChIKeyHGIZETYDMGFUJG-OAQYLSRUSA-N
MW381.47 g/mol
LogP4.22
Rot. Bonds8

About [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate (PubChem CID 2585306) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate
PubChem CID2585306
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C23H27NO4/c1-2-3-15-27-19-13-11-18(12-14-19)23(26)28-16-22(25)24-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,11-14,21H,2-3,6,8,10,15-16H2,1H3,(H,24,25)/t21-/m1/s1
InChIKeyHGIZETYDMGFUJG-OAQYLSRUSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 18276080
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(2-methylpropoxy)benzoate
CID 7210652
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-cyanobenzoate
CID 2592300
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
CID 55368101
2-(4-propanoylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2542209
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 4877490
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-ethoxyphenoxy)acetate
CID 7605781

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate (CID 2585306) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate?
The InChIKey is HGIZETYDMGFUJG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27NO4/c1-2-3-15-27-19-13-11-18(12-14-19)23(26)28-16-22(25)24-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,11-14,21H,2-3,6,8,10,15-16H2,1H3,(H,24,25)/t21-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate has a molecular weight of 381.47 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate is sourced from PubChem (CID 2585306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).