3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol

C26H27N3O3 — CID 136887066

IUPAC3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol
SMILESCOc1ccccc1Cc1noc2c(CN3CCN(c4ccccc4)CC3)c(O)ccc12
InChIInChI=1S/C26H27N3O3/c1-31-25-10-6-5-7-19(25)17-23-21-11-12-24(30)22(26(21)32-27-23)18-28-13-15-29(16-14-28)20-8-3-2-4-9-20/h2-12,30H,13-18H2,1H3
InChIKeyBKWFXCPQKPEVJL-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.45
Rot. Bonds6

About 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol

3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol (PubChem CID 136887066) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol
PubChem CID136887066
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol
SMILESCOc1ccccc1Cc1noc2c(CN3CCN(c4ccccc4)CC3)c(O)ccc12
InChIInChI=1S/C26H27N3O3/c1-31-25-10-6-5-7-19(25)17-23-21-11-12-24(30)22(26(21)32-27-23)18-28-13-15-29(16-14-28)20-8-3-2-4-9-20/h2-12,30H,13-18H2,1H3
InChIKeyBKWFXCPQKPEVJL-UHFFFAOYSA-N
XLogP4.45
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol (CID 136887066) is 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol is COc1ccccc1Cc1noc2c(CN3CCN(c4ccccc4)CC3)c(O)ccc12.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol?
The InChIKey is BKWFXCPQKPEVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-31-25-10-6-5-7-19(25)17-23-21-11-12-24(30)22(26(21)32-27-23)18-28-13-15-29(16-14-28)20-8-3-2-4-9-20/h2-12,30H,13-18H2,1H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol?
3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol has a molecular weight of 429.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol is sourced from PubChem (CID 136887066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).