2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine

C18H20N4O — CID 155521577

IUPAC2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(N3CCN(Cc4ccccc4)CC3)nc2c1
InChIInChI=1S/C18H20N4O/c19-15-6-7-17-16(12-15)20-18(23-17)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
InChIKeyKICGZMCEVMIAFY-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.73
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine

2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine (PubChem CID 155521577) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine
PubChem CID155521577
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(N3CCN(Cc4ccccc4)CC3)nc2c1
InChIInChI=1S/C18H20N4O/c19-15-6-7-17-16(12-15)20-18(23-17)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
InChIKeyKICGZMCEVMIAFY-UHFFFAOYSA-N
XLogP2.73
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine (CID 155521577) is 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(N3CCN(Cc4ccccc4)CC3)nc2c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine?
The InChIKey is KICGZMCEVMIAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c19-15-6-7-17-16(12-15)20-18(23-17)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine?
2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine has a molecular weight of 308.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 155521577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).