[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C18H17ClN2O5 — CID 2564240

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O5/c1-12-15(3-2-4-16(12)21(24)25)18(23)26-11-17(22)20-10-9-13-5-7-14(19)8-6-13/h2-8H,9-11H2,1H3,(H,20,22)
InChIKeyXOWQTXDYVRUFCE-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.07
Rot. Bonds7

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564240) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564240
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O5/c1-12-15(3-2-4-16(12)21(24)25)18(23)26-11-17(22)20-10-9-13-5-7-14(19)8-6-13/h2-8H,9-11H2,1H3,(H,20,22)
InChIKeyXOWQTXDYVRUFCE-UHFFFAOYSA-N
XLogP3.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564378
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564240) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is XOWQTXDYVRUFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-12-15(3-2-4-16(12)21(24)25)18(23)26-11-17(22)20-10-9-13-5-7-14(19)8-6-13/h2-8H,9-11H2,1H3,(H,20,22).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).