[2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate

C19H21NO4 — CID 2406897

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1O
InChIInChI=1S/C19H21NO4/c1-14-7-5-11-16(18(14)22)19(23)24-13-17(21)20-12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,22H,6,10,12-13H2,1H3,(H,20,21)
InChIKeyOFIMWBMBTQESRL-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.61
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2406897) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2406897
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1O
InChIInChI=1S/C19H21NO4/c1-14-7-5-11-16(18(14)22)19(23)24-13-17(21)20-12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,22H,6,10,12-13H2,1H3,(H,20,21)
InChIKeyOFIMWBMBTQESRL-UHFFFAOYSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 21720
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[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxybenzoate
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[2-(2-Methylpropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
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[2-(Azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
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[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-hydroxy-3-methylbenzoate
CID 2631392
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
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[2-(Cyclopentylamino)-2-oxoethyl] 2-methoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate (CID 2406897) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1O.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is OFIMWBMBTQESRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-14-7-5-11-16(18(14)22)19(23)24-13-17(21)20-12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,22H,6,10,12-13H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 327.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2406897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).