methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate

C21H23N3O9 — CID 25332958

IUPACmethyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C21H23N3O9/c1-29-16-7-12(21(26)31-3)13(8-17(16)30-2)22-11-20(25)23-14-9-18-19(10-15(14)24(27)28)33-6-4-5-32-18/h7-10,22H,4-6,11H2,1-3H3,(H,23,25)
InChIKeyXOEZQURNONHKFN-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.61
Rot. Bonds8

About methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate

methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate (PubChem CID 25332958) has the molecular formula C21H23N3O9 and a molecular weight of 461.43 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate
PubChem CID25332958
Molecular FormulaC21H23N3O9
Molecular Weight461.43 g/mol
Exact Mass461.14
IUPAC Namemethyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C21H23N3O9/c1-29-16-7-12(21(26)31-3)13(8-17(16)30-2)22-11-20(25)23-14-9-18-19(10-15(14)24(27)28)33-6-4-5-32-18/h7-10,22H,4-6,11H2,1-3H3,(H,23,25)
InChIKeyXOEZQURNONHKFN-UHFFFAOYSA-N
XLogP2.61
TPSA147.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
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 methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate 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

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42088978
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42321727
N-(4,5-dimethoxy-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 110444205
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
CID 36637647
methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104092
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
CID 79271026
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747
2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 42038893
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate (CID 25332958) is methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2.
What is the InChIKey of methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate?
The InChIKey is XOEZQURNONHKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O9/c1-29-16-7-12(21(26)31-3)13(8-17(16)30-2)22-11-20(25)23-14-9-18-19(10-15(14)24(27)28)33-6-4-5-32-18/h7-10,22H,4-6,11H2,1-3H3,(H,23,25).
What are the key properties of methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate?
methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate has a molecular weight of 461.43 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 25332958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).