[2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate

C22H21NO3 — CID 2099276

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2ccccc12)NCCCc1ccccc1
InChIInChI=1S/C22H21NO3/c24-21(23-15-7-10-17-8-2-1-3-9-17)16-26-22(25)20-14-6-12-18-11-4-5-13-19(18)20/h1-6,8-9,11-14H,7,10,15-16H2,(H,23,24)
InChIKeyDZYDZBJSZKSBCT-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.75
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate (PubChem CID 2099276) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate
PubChem CID2099276
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2ccccc12)NCCCc1ccccc1
InChIInChI=1S/C22H21NO3/c24-21(23-15-7-10-17-8-2-1-3-9-17)16-26-22(25)20-14-6-12-18-11-4-5-13-19(18)20/h1-6,8-9,11-14H,7,10,15-16H2,(H,23,24)
InChIKeyDZYDZBJSZKSBCT-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate (CID 2099276) is [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate is O=C(COC(=O)c1cccc2ccccc12)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate?
The InChIKey is DZYDZBJSZKSBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-21(23-15-7-10-17-8-2-1-3-9-17)16-26-22(25)20-14-6-12-18-11-4-5-13-19(18)20/h1-6,8-9,11-14H,7,10,15-16H2,(H,23,24).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 2099276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).