methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate

C23H28N4O9 — CID 164811832

IUPACmethyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate
SMILESCOC(=O)CC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1OCCN(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N4O9/c1-25(10-9-16-3-5-17(6-4-16)26(31)32)11-12-36-21-8-7-18(27(33)34)13-20(21)23(30)24-15-19(28)14-22(29)35-2/h3-8,13,19,28H,9-12,14-15H2,1-2H3,(H,24,30)
InChIKeyYIHLELBLRPAURX-UHFFFAOYSA-N
MW504.50 g/mol
LogP1.71
Rot. Bonds14

About methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate

methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate (PubChem CID 164811832) has the molecular formula C23H28N4O9 and a molecular weight of 504.50 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate
PubChem CID164811832
Molecular FormulaC23H28N4O9
Molecular Weight504.50 g/mol
Exact Mass504.19
IUPAC Namemethyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate
SMILESCOC(=O)CC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1OCCN(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N4O9/c1-25(10-9-16-3-5-17(6-4-16)26(31)32)11-12-36-21-8-7-18(27(33)34)13-20(21)23(30)24-15-19(28)14-22(29)35-2/h3-8,13,19,28H,9-12,14-15H2,1-2H3,(H,24,30)
InChIKeyYIHLELBLRPAURX-UHFFFAOYSA-N
XLogP1.71
TPSA174.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate
CID 164811834
N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine
CID 18789933
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
CID 55857984
1-methoxy-3-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-ol
CID 62016357
N-methyl-N-(2-naphthalen-1-yloxyethyl)-2-(4-nitrophenyl)ethanamine
CID 11002610
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 51219587
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
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide
CID 30856514

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate?
The IUPAC name of methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate (CID 164811832) is methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate.
What is the SMILES notation for methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate?
The canonical SMILES for methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate is COC(=O)CC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1OCCN(C)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate?
The InChIKey is YIHLELBLRPAURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O9/c1-25(10-9-16-3-5-17(6-4-16)26(31)32)11-12-36-21-8-7-18(27(33)34)13-20(21)23(30)24-15-19(28)14-22(29)35-2/h3-8,13,19,28H,9-12,14-15H2,1-2H3,(H,24,30).
What are the key properties of methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate?
methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate has a molecular weight of 504.50 g/mol, XLogP of 1.71, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate is sourced from PubChem (CID 164811832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).