[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C17H23N3O5 — CID 55311618

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C17H23N3O5/c1-6-19(10-12(2)3)16(21)11-25-17(22)14-9-13(20(23)24)7-8-15(14)18(4)5/h7-9H,2,6,10-11H2,1,3-5H3
InChIKeyZVMLGESVORJVKB-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.24
Rot. Bonds8

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 55311618) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID55311618
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C17H23N3O5/c1-6-19(10-12(2)3)16(21)11-25-17(22)14-9-13(20(23)24)7-8-15(14)18(4)5/h7-9H,2,6,10-11H2,1,3-5H3
InChIKeyZVMLGESVORJVKB-UHFFFAOYSA-N
XLogP2.24
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.24
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35965277
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18276180
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357340
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684927
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202842
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18077413
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684943
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684561
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-nitrophenyl)acetamide
CID 134013284

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 55311618) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is C=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is ZVMLGESVORJVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-6-19(10-12(2)3)16(21)11-25-17(22)14-9-13(20(23)24)7-8-15(14)18(4)5/h7-9H,2,6,10-11H2,1,3-5H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 349.39 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 55311618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).