2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole

C25H25N3O — CID 126961652

IUPAC2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(CN2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIInChI=1S/C25H25N3O/c1-2-6-20(7-3-1)18-27-14-16-28(17-15-27)19-21-10-12-22(13-11-21)25-26-23-8-4-5-9-24(23)29-25/h1-13H,14-19H2
InChIKeyFWMODKNVZLANTI-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.81
Rot. Bonds5

About 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole

2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole (PubChem CID 126961652) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
PubChem CID126961652
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(CN2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIInChI=1S/C25H25N3O/c1-2-6-20(7-3-1)18-27-14-16-28(17-15-27)19-21-10-12-22(13-11-21)25-26-23-8-4-5-9-24(23)29-25/h1-13H,14-19H2
InChIKeyFWMODKNVZLANTI-UHFFFAOYSA-N
XLogP4.81
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole (CID 126961652) is 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole is c1ccc(CN2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The InChIKey is FWMODKNVZLANTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-2-6-20(7-3-1)18-27-14-16-28(17-15-27)19-21-10-12-22(13-11-21)25-26-23-8-4-5-9-24(23)29-25/h1-13H,14-19H2.
What are the key properties of 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole has a molecular weight of 383.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 126961652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).