[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate

C23H22N2O3 — CID 55386101

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-n2cccc2)cc1)NC1CCCc2ccccc21
InChIInChI=1S/C23H22N2O3/c26-22(24-21-9-5-7-17-6-1-2-8-20(17)21)16-28-23(27)18-10-12-19(13-11-18)25-14-3-4-15-25/h1-4,6,8,10-15,21H,5,7,9,16H2,(H,24,26)
InChIKeyBTGWWRSZIFVJMN-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.83
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate (PubChem CID 55386101) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate
PubChem CID55386101
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-n2cccc2)cc1)NC1CCCc2ccccc21
InChIInChI=1S/C23H22N2O3/c26-22(24-21-9-5-7-17-6-1-2-8-20(17)21)16-28-23(27)18-10-12-19(13-11-18)25-14-3-4-15-25/h1-4,6,8,10-15,21H,5,7,9,16H2,(H,24,26)
InChIKeyBTGWWRSZIFVJMN-UHFFFAOYSA-N
XLogP3.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-ethylbenzoate
CID 2606918
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553018
[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-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2512294
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744213
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate
CID 2585306

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate (CID 55386101) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate is O=C(COC(=O)c1ccc(-n2cccc2)cc1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate?
The InChIKey is BTGWWRSZIFVJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-22(24-21-9-5-7-17-6-1-2-8-20(17)21)16-28-23(27)18-10-12-19(13-11-18)25-14-3-4-15-25/h1-4,6,8,10-15,21H,5,7,9,16H2,(H,24,26).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate has a molecular weight of 374.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 55386101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).