2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate

C20H24N2O5 — CID 16797112

IUPAC2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccc(C)cc1
InChIInChI=1S/C20H24N2O5/c1-4-21(5-2)19-11-8-16(22(24)25)14-18(19)20(23)27-13-12-26-17-9-6-15(3)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyHGQPBJNPPHVMMH-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.99
Rot. Bonds9

About 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate

2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate (PubChem CID 16797112) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
PubChem CID16797112
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccc(C)cc1
InChIInChI=1S/C20H24N2O5/c1-4-21(5-2)19-11-8-16(22(24)25)14-18(19)20(23)27-13-12-26-17-9-6-15(3)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyHGQPBJNPPHVMMH-UHFFFAOYSA-N
XLogP3.99
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
CID 16797114
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
2-(diethylamino)-N-hydroxy-5-nitrobenzamide
CID 91678196
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate
CID 32707326
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate
CID 16797385
2-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate (CID 16797112) is 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate is CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate?
The InChIKey is HGQPBJNPPHVMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-4-21(5-2)19-11-8-16(22(24)25)14-18(19)20(23)27-13-12-26-17-9-6-15(3)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate?
2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate has a molecular weight of 372.42 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate is sourced from PubChem (CID 16797112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).