[4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine

C13H23N5O3 — CID 115963762

IUPAC[4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine
SMILESCOC1CCN(CCn2c([N+](=O)[O-])cnc2C)C(CN)C1
InChIInChI=1S/C13H23N5O3/c1-10-15-9-13(18(19)20)17(10)6-5-16-4-3-12(21-2)7-11(16)8-14/h9,11-12H,3-8,14H2,1-2H3
InChIKeyLECSEYIJEBQJNI-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.54
Rot. Bonds6

About [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine

[4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine (PubChem CID 115963762) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine.

Molecular Properties

Compound Name[4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine
PubChem CID115963762
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name[4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine
SMILESCOC1CCN(CCn2c([N+](=O)[O-])cnc2C)C(CN)C1
InChIInChI=1S/C13H23N5O3/c1-10-15-9-13(18(19)20)17(10)6-5-16-4-3-12(21-2)7-11(16)8-14/h9,11-12H,3-8,14H2,1-2H3
InChIKeyLECSEYIJEBQJNI-UHFFFAOYSA-N
XLogP0.54
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine?
The IUPAC name of [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine (CID 115963762) is [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine.
What is the SMILES notation for [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine?
The canonical SMILES for [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine is COC1CCN(CCn2c([N+](=O)[O-])cnc2C)C(CN)C1.
What is the InChIKey of [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine?
The InChIKey is LECSEYIJEBQJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-10-15-9-13(18(19)20)17(10)6-5-16-4-3-12(21-2)7-11(16)8-14/h9,11-12H,3-8,14H2,1-2H3.
What are the key properties of [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine?
[4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine has a molecular weight of 297.36 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine is sourced from PubChem (CID 115963762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).