methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate

C21H24N4O8 — CID 164811834

IUPACmethyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1OCCN(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O8/c1-23(10-9-15-3-5-16(6-4-15)24(28)29)11-12-33-19-8-7-17(25(30)31)13-18(19)21(27)22-14-20(26)32-2/h3-8,13H,9-12,14H2,1-2H3,(H,22,27)
InChIKeyZZLONBQFODBYNE-UHFFFAOYSA-N
MW460.44 g/mol
LogP1.96
Rot. Bonds12

About methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate

methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate (PubChem CID 164811834) has the molecular formula C21H24N4O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate
PubChem CID164811834
Molecular FormulaC21H24N4O8
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC Namemethyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1OCCN(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O8/c1-23(10-9-15-3-5-16(6-4-15)24(28)29)11-12-33-19-8-7-17(25(30)31)13-18(19)21(27)22-14-20(26)32-2/h3-8,13H,9-12,14H2,1-2H3,(H,22,27)
InChIKeyZZLONBQFODBYNE-UHFFFAOYSA-N
XLogP1.96
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate
CID 164811832
N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine
CID 18789933
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
CID 55857984
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-methyl-N-(2-naphthalen-1-yloxyethyl)-2-(4-nitrophenyl)ethanamine
CID 11002610
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
N-(2-chloroprop-2-enyl)-2-methoxy-5-nitrobenzamide
CID 113238601
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate (CID 164811834) is methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate is COC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1OCCN(C)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate?
The InChIKey is ZZLONBQFODBYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O8/c1-23(10-9-15-3-5-16(6-4-15)24(28)29)11-12-33-19-8-7-17(25(30)31)13-18(19)21(27)22-14-20(26)32-2/h3-8,13H,9-12,14H2,1-2H3,(H,22,27).
What are the key properties of methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate?
methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate has a molecular weight of 460.44 g/mol, XLogP of 1.96, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate is sourced from PubChem (CID 164811834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).