[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate

C20H21ClN2O5 — CID 9286255

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21ClN2O5/c1-13(2)15-5-3-14(4-6-15)9-10-22-19(24)12-28-20(25)17-11-16(21)7-8-18(17)23(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyNOKIKRCQHRKKDP-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.89
Rot. Bonds8

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate (PubChem CID 9286255) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
PubChem CID9286255
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21ClN2O5/c1-13(2)15-5-3-14(4-6-15)9-10-22-19(24)12-28-20(25)17-11-16(21)7-8-18(17)23(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyNOKIKRCQHRKKDP-UHFFFAOYSA-N
XLogP3.89
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.89
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-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
CID 9199295
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
CID 33354743
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8515326
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344257
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286271

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate (CID 9286255) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate is CC(C)c1ccc(CCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is NOKIKRCQHRKKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-13(2)15-5-3-14(4-6-15)9-10-22-19(24)12-28-20(25)17-11-16(21)7-8-18(17)23(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 404.85 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 9286255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).