ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C18H26N3O6+ — CID 8931511

IUPACethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(23)13-5-7-20(8-6-13)11-17(22)19-14-10-16(26-3)15(21(24)25)9-12(14)2/h9-10,13H,4-8,11H2,1-3H3,(H,19,22)/p+1
InChIKeyWGFZPIQELDKSKW-UHFFFAOYSA-O
MW380.42 g/mol
LogP0.71
Rot. Bonds7

About ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931511) has the molecular formula C18H26N3O6+ and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931511
Molecular FormulaC18H26N3O6+
Molecular Weight380.42 g/mol
Exact Mass380.18
IUPAC Nameethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(23)13-5-7-20(8-6-13)11-17(22)19-14-10-16(26-3)15(21(24)25)9-12(14)2/h9-10,13H,4-8,11H2,1-3H3,(H,19,22)/p+1
InChIKeyWGFZPIQELDKSKW-UHFFFAOYSA-O
XLogP0.71
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.71
H-Bond Donors ≤ 52
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-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903926
ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 7858903
ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931602
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973030
methyl 1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555384
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium
CID 7873682
2-(2-chloroanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9098737
ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931329

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931511) is ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)CC1.
What is the InChIKey of ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is WGFZPIQELDKSKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O6/c1-4-27-18(23)13-5-7-20(8-6-13)11-17(22)19-14-10-16(26-3)15(21(24)25)9-12(14)2/h9-10,13H,4-8,11H2,1-3H3,(H,19,22)/p+1.
What are the key properties of ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).