[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

C22H21N3O6 — CID 18209072

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H21N3O6/c1-30-11-10-23-20-9-8-18(25(28)29)13-19(20)22(27)31-14-21(26)24-17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,23H,10-11,14H2,1H3,(H,24,26)
InChIKeyMBASUDKQFVQGFC-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.60
Rot. Bonds9

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 18209072) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID18209072
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H21N3O6/c1-30-11-10-23-20-9-8-18(25(28)29)13-19(20)22(27)31-14-21(26)24-17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,23H,10-11,14H2,1H3,(H,24,26)
InChIKeyMBASUDKQFVQGFC-UHFFFAOYSA-N
XLogP3.60
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603816
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 4233194
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 11922955
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 18209072) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is MBASUDKQFVQGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-30-11-10-23-20-9-8-18(25(28)29)13-19(20)22(27)31-14-21(26)24-17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,23H,10-11,14H2,1H3,(H,24,26).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 423.43 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 18209072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).