1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one

C13H18N4O4 — CID 62115331

IUPAC1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one
SMILESCNCc1ccc([N+](=O)[O-])c(OCCN2CCNC2=O)c1
InChIInChI=1S/C13H18N4O4/c1-14-9-10-2-3-11(17(19)20)12(8-10)21-7-6-16-5-4-15-13(16)18/h2-3,8,14H,4-7,9H2,1H3,(H,15,18)
InChIKeyJLAPFYKKSCDHPX-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.72
Rot. Bonds7

About 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one

1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one (PubChem CID 62115331) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one
PubChem CID62115331
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one
SMILESCNCc1ccc([N+](=O)[O-])c(OCCN2CCNC2=O)c1
InChIInChI=1S/C13H18N4O4/c1-14-9-10-2-3-11(17(19)20)12(8-10)21-7-6-16-5-4-15-13(16)18/h2-3,8,14H,4-7,9H2,1H3,(H,15,18)
InChIKeyJLAPFYKKSCDHPX-UHFFFAOYSA-N
XLogP0.72
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-[2-methoxy-4-(methylaminomethyl)phenoxy]ethyl]imidazolidin-2-one
CID 43278574
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725
3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde
CID 43319743
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
1-[2-[[6-methyl-2-(methylaminomethyl)-3-pyridinyl]oxy]ethyl]imidazolidin-2-one
CID 79151657
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-[2-[2-ethoxy-4-(hydroxymethyl)phenoxy]ethyl]imidazolidin-2-one
CID 28561686

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one (CID 62115331) is 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one is CNCc1ccc([N+](=O)[O-])c(OCCN2CCNC2=O)c1.
What is the InChIKey of 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one?
The InChIKey is JLAPFYKKSCDHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-14-9-10-2-3-11(17(19)20)12(8-10)21-7-6-16-5-4-15-13(16)18/h2-3,8,14H,4-7,9H2,1H3,(H,15,18).
What are the key properties of 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one?
1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one has a molecular weight of 294.31 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one is sourced from PubChem (CID 62115331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).