[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate

C18H16ClN3O6 — CID 7463872

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN3O6/c1-21(10-16(23)20-14-8-4-3-7-13(14)19)17(24)11-28-18(25)12-6-2-5-9-15(12)22(26)27/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyJEDZOPFZXHKRPA-UHFFFAOYSA-N
MW405.79 g/mol
LogP2.50
Rot. Bonds7

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 7463872) has the molecular formula C18H16ClN3O6 and a molecular weight of 405.79 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID7463872
Molecular FormulaC18H16ClN3O6
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN3O6/c1-21(10-16(23)20-14-8-4-3-7-13(14)19)17(24)11-28-18(25)12-6-2-5-9-15(12)22(26)27/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyJEDZOPFZXHKRPA-UHFFFAOYSA-N
XLogP2.50
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 52.50
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

[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2347844
2-[(2-Chlorophenyl)amino]-2-oxoethyl 3-(dimethylamino)benzoate
CID 2350074
[2-(4-Methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352379
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3524175
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 4568191
[2-(Benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404239
[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9205433
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 16309139
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542101
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(3-Ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24982398

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate (CID 7463872) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is JEDZOPFZXHKRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O6/c1-21(10-16(23)20-14-8-4-3-7-13(14)19)17(24)11-28-18(25)12-6-2-5-9-15(12)22(26)27/h2-9H,10-11H2,1H3,(H,20,23).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 405.79 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 7463872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).