2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine

C13H18N4O — CID 79893336

IUPAC2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine
SMILESCN1CCCC(Nc2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C13H18N4O/c1-17-6-2-3-10(8-17)15-13-16-11-5-4-9(14)7-12(11)18-13/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyKBRMRICYVHDSGZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.92
Rot. Bonds2

About 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine

2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79893336) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine
PubChem CID79893336
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine
SMILESCN1CCCC(Nc2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C13H18N4O/c1-17-6-2-3-10(8-17)15-13-16-11-5-4-9(14)7-12(11)18-13/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyKBRMRICYVHDSGZ-UHFFFAOYSA-N
XLogP1.92
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine (CID 79893336) is 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine is CN1CCCC(Nc2nc3ccc(N)cc3o2)C1.
What is the InChIKey of 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is KBRMRICYVHDSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-6-2-3-10(8-17)15-13-16-11-5-4-9(14)7-12(11)18-13/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine?
2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 246.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylpiperidin-3-yl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79893336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).