ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate

C16H20ClN3O5 — CID 8931566

IUPACethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20ClN3O5/c1-2-25-16(22)11-5-7-19(8-6-11)10-15(21)18-13-4-3-12(17)9-14(13)20(23)24/h3-4,9,11H,2,5-8,10H2,1H3,(H,18,21)
InChIKeyCNYQDZQBITZYAO-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.46
Rot. Bonds6

About ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8931566) has the molecular formula C16H20ClN3O5 and a molecular weight of 369.81 g/mol. Its IUPAC name is ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8931566
Molecular FormulaC16H20ClN3O5
Molecular Weight369.81 g/mol
Exact Mass369.11
IUPAC Nameethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20ClN3O5/c1-2-25-16(22)11-5-7-19(8-6-11)10-15(21)18-13-4-3-12(17)9-14(13)20(23)24/h3-4,9,11H,2,5-8,10H2,1H3,(H,18,21)
InChIKeyCNYQDZQBITZYAO-UHFFFAOYSA-N
XLogP2.46
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.46
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 1-[2-(2,4-dichloroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818406
N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 110019799
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
ethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818400
ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533050
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108
ethyl 1-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 51170749
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2959932
1-[2-(2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2919057
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908238
ethyl 1-[2-[(5-chloro-2-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 87012554

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate (CID 8931566) is ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is CNYQDZQBITZYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5/c1-2-25-16(22)11-5-7-19(8-6-11)10-15(21)18-13-4-3-12(17)9-14(13)20(23)24/h3-4,9,11H,2,5-8,10H2,1H3,(H,18,21).
What are the key properties of ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 369.81 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8931566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).