[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate

C21H18N2O6 — CID 46608725

IUPAC[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H18N2O6/c1-13(20(24)22-18-9-5-7-14-6-3-4-8-16(14)18)29-21(25)17-12-15(23(26)27)10-11-19(17)28-2/h3-13H,1-2H3,(H,22,24)
InChIKeyICCJDCJBKUPKBV-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.94
Rot. Bonds6

About [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate (PubChem CID 46608725) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
PubChem CID46608725
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H18N2O6/c1-13(20(24)22-18-9-5-7-14-6-3-4-8-16(14)18)29-21(25)17-12-15(23(26)27)10-11-19(17)28-2/h3-13H,1-2H3,(H,22,24)
InChIKeyICCJDCJBKUPKBV-UHFFFAOYSA-N
XLogP3.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782860
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658427
(2R)-N-(2-methoxy-4-nitrophenyl)-2-naphthalen-1-yloxypropanamide
CID 7851039
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8814101
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508133

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate (CID 46608725) is [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The InChIKey is ICCJDCJBKUPKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-13(20(24)22-18-9-5-7-14-6-3-4-8-16(14)18)29-21(25)17-12-15(23(26)27)10-11-19(17)28-2/h3-13H,1-2H3,(H,22,24).
What are the key properties of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate has a molecular weight of 394.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 46608725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).