1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine

C18H21N5O — CID 23646516

IUPAC1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine
SMILESNC1CCCN(c2nc3ccc[n+]([O-])c3n2Cc2ccccc2)C1
InChIInChI=1S/C18H21N5O/c19-15-8-4-10-21(13-15)18-20-16-9-5-11-23(24)17(16)22(18)12-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13,19H2
InChIKeySENSQVSLSYEBPT-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.65
Rot. Bonds3

About 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine

1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine (PubChem CID 23646516) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine.

Molecular Properties

Compound Name1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine
PubChem CID23646516
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine
SMILESNC1CCCN(c2nc3ccc[n+]([O-])c3n2Cc2ccccc2)C1
InChIInChI=1S/C18H21N5O/c19-15-8-4-10-21(13-15)18-20-16-9-5-11-23(24)17(16)22(18)12-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13,19H2
InChIKeySENSQVSLSYEBPT-UHFFFAOYSA-N
XLogP1.65
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine?
The IUPAC name of 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine (CID 23646516) is 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine.
What is the SMILES notation for 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine?
The canonical SMILES for 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine is NC1CCCN(c2nc3ccc[n+]([O-])c3n2Cc2ccccc2)C1.
What is the InChIKey of 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine?
The InChIKey is SENSQVSLSYEBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c19-15-8-4-10-21(13-15)18-20-16-9-5-11-23(24)17(16)22(18)12-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13,19H2.
What are the key properties of 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine?
1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine has a molecular weight of 323.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)piperidin-3-amine is sourced from PubChem (CID 23646516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).