[1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate

C22H21NO3 — CID 2876663

IUPAC[1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate
SMILESCCC(=O)NC(c1ccccc1)c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-3-20(25)23-22(17-10-5-4-6-11-17)21-18-12-8-7-9-16(18)13-14-19(21)26-15(2)24/h4-14,22H,3H2,1-2H3,(H,23,25)
InChIKeyCCQFETNHHYUGSA-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.38
Rot. Bonds5

About [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate

[1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate (PubChem CID 2876663) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate
PubChem CID2876663
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name[1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate
SMILESCCC(=O)NC(c1ccccc1)c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-3-20(25)23-22(17-10-5-4-6-11-17)21-18-12-8-7-9-16(18)13-14-19(21)26-15(2)24/h4-14,22H,3H2,1-2H3,(H,23,25)
InChIKeyCCQFETNHHYUGSA-UHFFFAOYSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.38
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-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate (CID 2876663) is [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate is CCC(=O)NC(c1ccccc1)c1c(OC(C)=O)ccc2ccccc12.
What is the InChIKey of [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate?
The InChIKey is CCQFETNHHYUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-20(25)23-22(17-10-5-4-6-11-17)21-18-12-8-7-9-16(18)13-14-19(21)26-15(2)24/h4-14,22H,3H2,1-2H3,(H,23,25).
What are the key properties of [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate?
[1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate has a molecular weight of 347.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[phenyl-(propanoylamino)methyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 2876663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).