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

C20H23N3O — CID 126961650

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESCCN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C20H23N3O/c1-2-22-11-13-23(14-12-22)15-16-7-9-17(10-8-16)20-21-18-5-3-4-6-19(18)24-20/h3-10H,2,11-15H2,1H3
InChIKeyVOBIQRPSYZNNBA-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.63
Rot. Bonds4

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

2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole (PubChem CID 126961650) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
PubChem CID126961650
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESCCN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C20H23N3O/c1-2-22-11-13-23(14-12-22)15-16-7-9-17(10-8-16)20-21-18-5-3-4-6-19(18)24-20/h3-10H,2,11-15H2,1H3
InChIKeyVOBIQRPSYZNNBA-UHFFFAOYSA-N
XLogP3.63
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole (CID 126961650) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole is CCN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The InChIKey is VOBIQRPSYZNNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-2-22-11-13-23(14-12-22)15-16-7-9-17(10-8-16)20-21-18-5-3-4-6-19(18)24-20/h3-10H,2,11-15H2,1H3.
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole has a molecular weight of 321.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 126961650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).