methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate

C15H22N2O8 — CID 154627481

IUPACmethyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate
SMILESCOC(=O)CNCc1cc(OC)c(OCCOCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O8/c1-22-13-7-11(9-16-10-15(19)23-2)12(17(20)21)8-14(13)25-6-5-24-4-3-18/h7-8,16,18H,3-6,9-10H2,1-2H3
InChIKeyFFXLRQRQJRDPMU-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.25
Rot. Bonds12

About methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate

methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate (PubChem CID 154627481) has the molecular formula C15H22N2O8 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate
PubChem CID154627481
Molecular FormulaC15H22N2O8
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Namemethyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate
SMILESCOC(=O)CNCc1cc(OC)c(OCCOCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O8/c1-22-13-7-11(9-16-10-15(19)23-2)12(17(20)21)8-14(13)25-6-5-24-4-3-18/h7-8,16,18H,3-6,9-10H2,1-2H3
InChIKeyFFXLRQRQJRDPMU-UHFFFAOYSA-N
XLogP0.25
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 162184125
methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154627400
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 119106640
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120913188

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate?
The IUPAC name of methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate (CID 154627481) is methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate?
The canonical SMILES for methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate is COC(=O)CNCc1cc(OC)c(OCCOCCO)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate?
The InChIKey is FFXLRQRQJRDPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O8/c1-22-13-7-11(9-16-10-15(19)23-2)12(17(20)21)8-14(13)25-6-5-24-4-3-18/h7-8,16,18H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate?
methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate has a molecular weight of 358.35 g/mol, XLogP of 0.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate is sourced from PubChem (CID 154627481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).