2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine

C15H22N4O — CID 118705989

IUPAC2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCCCN3CCCCC3)oc2c1
InChIInChI=1S/C15H22N4O/c16-12-5-6-13-14(11-12)20-15(18-13)17-7-4-10-19-8-2-1-3-9-19/h5-6,11H,1-4,7-10,16H2,(H,17,18)
InChIKeyANMWWUMXDMUIAF-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.70
Rot. Bonds5

About 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine

2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 118705989) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine
PubChem CID118705989
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCCCN3CCCCC3)oc2c1
InChIInChI=1S/C15H22N4O/c16-12-5-6-13-14(11-12)20-15(18-13)17-7-4-10-19-8-2-1-3-9-19/h5-6,11H,1-4,7-10,16H2,(H,17,18)
InChIKeyANMWWUMXDMUIAF-UHFFFAOYSA-N
XLogP2.70
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine (CID 118705989) is 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(NCCCN3CCCCC3)oc2c1.
What is the InChIKey of 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is ANMWWUMXDMUIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c16-12-5-6-13-14(11-12)20-15(18-13)17-7-4-10-19-8-2-1-3-9-19/h5-6,11H,1-4,7-10,16H2,(H,17,18).
What are the key properties of 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine?
2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 274.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 118705989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).