tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate

C19H24N4O7 — CID 18695442

IUPACtert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate
SMILESCCOC(=O)COc1cc([N+](=O)[O-])c(NCC(=O)OC(C)(C)C)cc1-n1ccnc1
InChIInChI=1S/C19H24N4O7/c1-5-28-18(25)11-29-16-9-14(23(26)27)13(8-15(16)22-7-6-20-12-22)21-10-17(24)30-19(2,3)4/h6-9,12,21H,5,10-11H2,1-4H3
InChIKeyOCBIWFSABXUVLH-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.48
Rot. Bonds9

About tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate

tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate (PubChem CID 18695442) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate
PubChem CID18695442
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Nametert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate
SMILESCCOC(=O)COc1cc([N+](=O)[O-])c(NCC(=O)OC(C)(C)C)cc1-n1ccnc1
InChIInChI=1S/C19H24N4O7/c1-5-28-18(25)11-29-16-9-14(23(26)27)13(8-15(16)22-7-6-20-12-22)21-10-17(24)30-19(2,3)4/h6-9,12,21H,5,10-11H2,1-4H3
InChIKeyOCBIWFSABXUVLH-UHFFFAOYSA-N
XLogP2.48
TPSA134.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate 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

tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate
CID 18695422
ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
CID 70196275
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
CID 69220601
ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate
CID 145137231
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 3-imidazol-1-yl-5-nitrobenzoate
CID 139817791
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate
CID 171776113
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate?
The IUPAC name of tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate (CID 18695442) is tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate?
The canonical SMILES for tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate is CCOC(=O)COc1cc([N+](=O)[O-])c(NCC(=O)OC(C)(C)C)cc1-n1ccnc1.
What is the InChIKey of tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate?
The InChIKey is OCBIWFSABXUVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7/c1-5-28-18(25)11-29-16-9-14(23(26)27)13(8-15(16)22-7-6-20-12-22)21-10-17(24)30-19(2,3)4/h6-9,12,21H,5,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate?
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate has a molecular weight of 420.42 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate is sourced from PubChem (CID 18695442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).