ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate

C17H24N4O5 — CID 8543800

IUPACethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)CC1
InChIInChI=1S/C17H24N4O5/c1-4-26-17(23)20-9-7-19(8-10-20)11-15(22)18-16-13(3)12(2)5-6-14(16)21(24)25/h5-6H,4,7-11H2,1-3H3,(H,18,22)
InChIKeyXLAFVFUWOINWQD-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.92
Rot. Bonds5

About ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 8543800) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID8543800
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nameethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)CC1
InChIInChI=1S/C17H24N4O5/c1-4-26-17(23)20-9-7-19(8-10-20)11-15(22)18-16-13(3)12(2)5-6-14(16)21(24)25/h5-6H,4,7-11H2,1-3H3,(H,18,22)
InChIKeyXLAFVFUWOINWQD-UHFFFAOYSA-N
XLogP1.92
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.92
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

ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8547154
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11932403
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperazine-1-carboxylate;hydrochloride
CID 3066137
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931486
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7951960
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7738270
ethyl 4-[2-(4-acetylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8932201
ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8931888
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 8543800) is ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)CC1.
What is the InChIKey of ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is XLAFVFUWOINWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-4-26-17(23)20-9-7-19(8-10-20)11-15(22)18-16-13(3)12(2)5-6-14(16)21(24)25/h5-6H,4,7-11H2,1-3H3,(H,18,22).
What are the key properties of ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 8543800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).