[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C22H20N2O5 — CID 55398862

IUPAC[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCC(NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C22H20N2O5/c1-15(18-11-6-9-16-7-2-4-10-19(16)18)23-21(25)14-29-22(26)13-17-8-3-5-12-20(17)24(27)28/h2-12,15H,13-14H2,1H3,(H,23,25)
InChIKeyKMMYEWAYHUGPNH-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.71
Rot. Bonds7

About [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 55398862) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID55398862
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCC(NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C22H20N2O5/c1-15(18-11-6-9-16-7-2-4-10-19(16)18)23-21(25)14-29-22(26)13-17-8-3-5-12-20(17)24(27)28/h2-12,15H,13-14H2,1H3,(H,23,25)
InChIKeyKMMYEWAYHUGPNH-UHFFFAOYSA-N
XLogP3.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9080532
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 9018310
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 46607306
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782738
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 8806359
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667619
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625176
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587551
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765

Frequently Asked Questions

What is the IUPAC name of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 55398862) is [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is CC(NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is KMMYEWAYHUGPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-15(18-11-6-9-16-7-2-4-10-19(16)18)23-21(25)14-29-22(26)13-17-8-3-5-12-20(17)24(27)28/h2-12,15H,13-14H2,1H3,(H,23,25).
What are the key properties of [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 392.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 55398862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).