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

C27H29N3O3 — CID 136887049

IUPAC7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol
SMILESCOc1ccccc1Cc1noc2c(CN3CCN(Cc4ccccc4)CC3)c(O)ccc12
InChIInChI=1S/C27H29N3O3/c1-32-26-10-6-5-9-21(26)17-24-22-11-12-25(31)23(27(22)33-28-24)19-30-15-13-29(14-16-30)18-20-7-3-2-4-8-20/h2-12,31H,13-19H2,1H3
InChIKeyRAMICWOWUFORAH-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.45
Rot. Bonds7

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

7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol (PubChem CID 136887049) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol
PubChem CID136887049
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol
SMILESCOc1ccccc1Cc1noc2c(CN3CCN(Cc4ccccc4)CC3)c(O)ccc12
InChIInChI=1S/C27H29N3O3/c1-32-26-10-6-5-9-21(26)17-24-22-11-12-25(31)23(27(22)33-28-24)19-30-15-13-29(14-16-30)18-20-7-3-2-4-8-20/h2-12,31H,13-19H2,1H3
InChIKeyRAMICWOWUFORAH-UHFFFAOYSA-N
XLogP4.45
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
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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Related Compounds

3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol
CID 136887066
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 9325307
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
1-[2-(2-benzylphenoxy)ethyl]-4-[(2,6-dimethoxyphenyl)methyl]piperazine
CID 139743298
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856
1-[3-[(4-ethylpiperazin-1-yl)methyl]-2,4-dihydroxyphenyl]-2-(2-methoxyphenyl)ethanone
CID 30677145
1-[1-(4-benzylpiperazin-1-yl)cyclopropyl]-2-(2-methoxyphenyl)ethanone
CID 147602022
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532

Frequently Asked Questions

What is the IUPAC name of 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol?
The IUPAC name of 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol (CID 136887049) is 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol.
What is the SMILES notation for 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol?
The canonical SMILES for 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol is COc1ccccc1Cc1noc2c(CN3CCN(Cc4ccccc4)CC3)c(O)ccc12.
What is the InChIKey of 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol?
The InChIKey is RAMICWOWUFORAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-32-26-10-6-5-9-21(26)17-24-22-11-12-25(31)23(27(22)33-28-24)19-30-15-13-29(14-16-30)18-20-7-3-2-4-8-20/h2-12,31H,13-19H2,1H3.
What are the key properties of 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol?
7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol has a molecular weight of 443.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-benzylpiperazin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2-benzoxazol-6-ol is sourced from PubChem (CID 136887049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).