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

C18H17ClN4O6 — CID 55307102

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C18H17ClN4O6/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,9-10,20H2,1H3,(H,21,24)
InChIKeySUPRXVAFWPOQAL-UHFFFAOYSA-N
MW420.81 g/mol
LogP2.08
Rot. Bonds7

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

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 55307102) has the molecular formula C18H17ClN4O6 and a molecular weight of 420.81 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID55307102
Molecular FormulaC18H17ClN4O6
Molecular Weight420.81 g/mol
Exact Mass420.08
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C18H17ClN4O6/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,9-10,20H2,1H3,(H,21,24)
InChIKeySUPRXVAFWPOQAL-UHFFFAOYSA-N
XLogP2.08
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472397
N-(2-chlorophenyl)-2-[methyl-[2-(4-nitro-2-phenylphenoxy)acetyl]amino]acetamide
CID 20994918
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2531594
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7862045
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylbenzoate
CID 7972255
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 7851347
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979932
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202842
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969333
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717375

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 55307102) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is SUPRXVAFWPOQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O6/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,9-10,20H2,1H3,(H,21,24).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 420.81 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 55307102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).