[4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone

C26H31N3O4 — CID 19445230

IUPAC[4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3noc(C)c3COc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-18-5-8-23(15-19(18)2)32-17-24-20(3)33-27-25(24)26(30)29-13-11-28(12-14-29)16-21-6-9-22(31-4)10-7-21/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyAGYHKNRJIODLFH-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.15
Rot. Bonds7

About [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone

[4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19445230) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19445230
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3noc(C)c3COc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-18-5-8-23(15-19(18)2)32-17-24-20(3)33-27-25(24)26(30)29-13-11-28(12-14-29)16-21-6-9-22(31-4)10-7-21/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyAGYHKNRJIODLFH-UHFFFAOYSA-N
XLogP4.15
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31729088
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488081
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442859
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444815
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492644
[4-[(4-ethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19444595
[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19444372
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19442394
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19443855
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 71651871
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492661
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488152

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 19445230) is [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3noc(C)c3COc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is AGYHKNRJIODLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-5-8-23(15-19(18)2)32-17-24-20(3)33-27-25(24)26(30)29-13-11-28(12-14-29)16-21-6-9-22(31-4)10-7-21/h5-10,15H,11-14,16-17H2,1-4H3.
What are the key properties of [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 449.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19445230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).