4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C25H25N3O2 — CID 90838341

IUPAC4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(N2CCN(Cc3cccc(-c4ccccc4)c3)CC2)c2oc(=O)[nH]c12
InChIInChI=1S/C25H25N3O2/c1-18-10-11-22(24-23(18)26-25(29)30-24)28-14-12-27(13-15-28)17-19-6-5-9-21(16-19)20-7-3-2-4-8-20/h2-11,16H,12-15,17H2,1H3,(H,26,29)
InChIKeyZMSMFOPQKVYJCJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.42
Rot. Bonds4

About 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 90838341) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID90838341
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(N2CCN(Cc3cccc(-c4ccccc4)c3)CC2)c2oc(=O)[nH]c12
InChIInChI=1S/C25H25N3O2/c1-18-10-11-22(24-23(18)26-25(29)30-24)28-14-12-27(13-15-28)17-19-6-5-9-21(16-19)20-7-3-2-4-8-20/h2-11,16H,12-15,17H2,1H3,(H,26,29)
InChIKeyZMSMFOPQKVYJCJ-UHFFFAOYSA-N
XLogP4.42
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
CID 160831284
3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
CID 56597025
7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 46207917
3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
CID 123607899
7-[2,2,3,3,5,5,6,6-octadeuterio-4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 46207795
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine
CID 10873075
7-[4-(3-phenylbenzoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358074
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate
CID 134605980
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate
CID 134599405

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 90838341) is 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is Cc1ccc(N2CCN(Cc3cccc(-c4ccccc4)c3)CC2)c2oc(=O)[nH]c12.
What is the InChIKey of 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZMSMFOPQKVYJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-18-10-11-22(24-23(18)26-25(29)30-24)28-14-12-27(13-15-28)17-19-6-5-9-21(16-19)20-7-3-2-4-8-20/h2-11,16H,12-15,17H2,1H3,(H,26,29).
What are the key properties of 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 399.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 90838341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).