[1-(benzamidomethyl)naphthalen-2-yl] propanoate

C21H19NO3 — CID 796807

IUPAC[1-(benzamidomethyl)naphthalen-2-yl] propanoate
SMILESCCC(=O)Oc1ccc2ccccc2c1CNC(=O)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-2-20(23)25-19-13-12-15-8-6-7-11-17(15)18(19)14-22-21(24)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3,(H,22,24)
InChIKeyVGCIPXZUYXDFLB-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.09
Rot. Bonds5

About [1-(benzamidomethyl)naphthalen-2-yl] propanoate

[1-(benzamidomethyl)naphthalen-2-yl] propanoate (PubChem CID 796807) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [1-(benzamidomethyl)naphthalen-2-yl] propanoate.

Molecular Properties

Compound Name[1-(benzamidomethyl)naphthalen-2-yl] propanoate
PubChem CID796807
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name[1-(benzamidomethyl)naphthalen-2-yl] propanoate
SMILESCCC(=O)Oc1ccc2ccccc2c1CNC(=O)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-2-20(23)25-19-13-12-15-8-6-7-11-17(15)18(19)14-22-21(24)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3,(H,22,24)
InChIKeyVGCIPXZUYXDFLB-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(benzamidomethyl)naphthalen-2-yl] propanoate?
The IUPAC name of [1-(benzamidomethyl)naphthalen-2-yl] propanoate (CID 796807) is [1-(benzamidomethyl)naphthalen-2-yl] propanoate.
What is the SMILES notation for [1-(benzamidomethyl)naphthalen-2-yl] propanoate?
The canonical SMILES for [1-(benzamidomethyl)naphthalen-2-yl] propanoate is CCC(=O)Oc1ccc2ccccc2c1CNC(=O)c1ccccc1.
What is the InChIKey of [1-(benzamidomethyl)naphthalen-2-yl] propanoate?
The InChIKey is VGCIPXZUYXDFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-2-20(23)25-19-13-12-15-8-6-7-11-17(15)18(19)14-22-21(24)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3,(H,22,24).
What are the key properties of [1-(benzamidomethyl)naphthalen-2-yl] propanoate?
[1-(benzamidomethyl)naphthalen-2-yl] propanoate has a molecular weight of 333.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzamidomethyl)naphthalen-2-yl] propanoate is sourced from PubChem (CID 796807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).