[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

C18H15Cl2N3O6 — CID 24979047

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15Cl2N3O6/c1-22(9-16(24)21-15-5-3-2-4-13(15)19)17(25)10-29-18(26)12-7-6-11(23(27)28)8-14(12)20/h2-8H,9-10H2,1H3,(H,21,24)
InChIKeyMEPCYYQVDJPYHP-UHFFFAOYSA-N
MW440.24 g/mol
LogP3.16
Rot. Bonds7

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 24979047) has the molecular formula C18H15Cl2N3O6 and a molecular weight of 440.24 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID24979047
Molecular FormulaC18H15Cl2N3O6
Molecular Weight440.24 g/mol
Exact Mass439.03
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15Cl2N3O6/c1-22(9-16(24)21-15-5-3-2-4-13(15)19)17(25)10-29-18(26)12-7-6-11(23(27)28)8-14(12)20/h2-8H,9-10H2,1H3,(H,21,24)
InChIKeyMEPCYYQVDJPYHP-UHFFFAOYSA-N
XLogP3.16
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.16
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-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2405113
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
(2-Benzamido-2-oxoethyl) 2-chloro-4-nitrobenzoate
CID 8233772
Ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 710881
[2-[[2-(2-Ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624463
[2-(2-Methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2405108
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3455035
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-nitrobenzoate
CID 7463872
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 24856282

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 24979047) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is MEPCYYQVDJPYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O6/c1-22(9-16(24)21-15-5-3-2-4-13(15)19)17(25)10-29-18(26)12-7-6-11(23(27)28)8-14(12)20/h2-8H,9-10H2,1H3,(H,21,24).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 440.24 g/mol, XLogP of 3.16, 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-chloro-4-nitrobenzoate is sourced from PubChem (CID 24979047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).