2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine

C19H22N4O — CID 113252206

IUPAC2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NC3CCN(Cc4ccccc4)CC3)nc2c1
InChIInChI=1S/C19H22N4O/c20-15-6-7-18-17(12-15)22-19(24-18)21-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13,20H2,(H,21,22)
InChIKeyXTJDENGCGQYVRU-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.49
Rot. Bonds4

About 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine

2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine (PubChem CID 113252206) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine
PubChem CID113252206
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NC3CCN(Cc4ccccc4)CC3)nc2c1
InChIInChI=1S/C19H22N4O/c20-15-6-7-18-17(12-15)22-19(24-18)21-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13,20H2,(H,21,22)
InChIKeyXTJDENGCGQYVRU-UHFFFAOYSA-N
XLogP3.49
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine (CID 113252206) is 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine is Nc1ccc2oc(NC3CCN(Cc4ccccc4)CC3)nc2c1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is XTJDENGCGQYVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c20-15-6-7-18-17(12-15)22-19(24-18)21-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13,20H2,(H,21,22).
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine?
2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 322.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 113252206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).