[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

C17H21N3O6 — CID 7727308

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CN1CCCCCC1=O
InChIInChI=1S/C17H21N3O6/c1-12-6-7-13(20(24)25)9-14(12)18-15(21)11-26-17(23)10-19-8-4-2-3-5-16(19)22/h6-7,9H,2-5,8,10-11H2,1H3,(H,18,21)
InChIKeyDYWCSJXABYICCG-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.79
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727308) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727308
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CN1CCCCCC1=O
InChIInChI=1S/C17H21N3O6/c1-12-6-7-13(20(24)25)9-14(12)18-15(21)11-26-17(23)10-19-8-4-2-3-5-16(19)22/h6-7,9H,2-5,8,10-11H2,1H3,(H,18,21)
InChIKeyDYWCSJXABYICCG-UHFFFAOYSA-N
XLogP1.79
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.79
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-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 41163272
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727542
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728030
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727908
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828504
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632016
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728004
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
methyl 4-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7727985
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727873
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727947

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727308) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CN1CCCCCC1=O.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is DYWCSJXABYICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-12-6-7-13(20(24)25)9-14(12)18-15(21)11-26-17(23)10-19-8-4-2-3-5-16(19)22/h6-7,9H,2-5,8,10-11H2,1H3,(H,18,21).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 363.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).