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

C19H21N3O — CID 126961649

IUPAC2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESCN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C19H21N3O/c1-21-10-12-22(13-11-21)14-15-6-8-16(9-7-15)19-20-17-4-2-3-5-18(17)23-19/h2-9H,10-14H2,1H3
InChIKeyQDIBBSKJYJGRJS-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.24
Rot. Bonds3

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

2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole (PubChem CID 126961649) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
PubChem CID126961649
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESCN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C19H21N3O/c1-21-10-12-22(13-11-21)14-15-6-8-16(9-7-15)19-20-17-4-2-3-5-18(17)23-19/h2-9H,10-14H2,1H3
InChIKeyQDIBBSKJYJGRJS-UHFFFAOYSA-N
XLogP3.24
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole (CID 126961649) is 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole is CN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The InChIKey is QDIBBSKJYJGRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-21-10-12-22(13-11-21)14-15-6-8-16(9-7-15)19-20-17-4-2-3-5-18(17)23-19/h2-9H,10-14H2,1H3.
What are the key properties of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole has a molecular weight of 307.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 126961649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).