[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate

C17H23N3O5 — CID 4607813

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)N2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O5/c1-3-18-14-7-6-13(9-15(14)20(23)24)17(22)25-11-16(21)19-8-4-5-12(2)10-19/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3
InChIKeyLESPRZUWRHEHGY-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.44
Rot. Bonds6

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (PubChem CID 4607813) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
PubChem CID4607813
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)N2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O5/c1-3-18-14-7-6-13(9-15(14)20(23)24)17(22)25-11-16(21)19-8-4-5-12(2)10-19/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3
InChIKeyLESPRZUWRHEHGY-UHFFFAOYSA-N
XLogP2.44
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.44
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-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726132
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362037
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650568
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
methyl 1-[2-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42965454
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7761524
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3512061
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (CID 4607813) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC(=O)N2CCCC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is LESPRZUWRHEHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-3-18-14-7-6-13(9-15(14)20(23)24)17(22)25-11-16(21)19-8-4-5-12(2)10-19/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 349.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 4607813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).