3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine

C11H19N5O3 — CID 3629016

IUPAC3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCCN1CCOCC1
InChIInChI=1S/C11H19N5O3/c1-14-9-13-11(16(17)18)10(14)12-3-2-4-15-5-7-19-8-6-15/h9,12H,2-8H2,1H3
InChIKeyGOOFBFRCDBNEPO-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.46
Rot. Bonds6

About 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine

3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine (PubChem CID 3629016) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
PubChem CID3629016
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCCN1CCOCC1
InChIInChI=1S/C11H19N5O3/c1-14-9-13-11(16(17)18)10(14)12-3-2-4-15-5-7-19-8-6-15/h9,12H,2-8H2,1H3
InChIKeyGOOFBFRCDBNEPO-UHFFFAOYSA-N
XLogP0.46
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine (CID 3629016) is 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCCCN1CCOCC1.
What is the InChIKey of 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The InChIKey is GOOFBFRCDBNEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-14-9-13-11(16(17)18)10(14)12-3-2-4-15-5-7-19-8-6-15/h9,12H,2-8H2,1H3.
What are the key properties of 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine has a molecular weight of 269.30 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 3629016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).