3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole

C26H31N3O3 — CID 68956454

IUPAC3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole
SMILESCOCOc1ccc(-c2noc(C3(CN4CCN(C)CC4)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C26H31N3O3/c1-28-14-16-29(17-15-28)18-26(12-13-26)25-23(20-6-4-3-5-7-20)24(27-32-25)21-8-10-22(11-9-21)31-19-30-2/h3-11H,12-19H2,1-2H3
InChIKeyFTJVBYZTKAQIOS-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.27
Rot. Bonds8

About 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole

3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole (PubChem CID 68956454) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole
PubChem CID68956454
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole
SMILESCOCOc1ccc(-c2noc(C3(CN4CCN(C)CC4)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C26H31N3O3/c1-28-14-16-29(17-15-28)18-26(12-13-26)25-23(20-6-4-3-5-7-20)24(27-32-25)21-8-10-22(11-9-21)31-19-30-2/h3-11H,12-19H2,1-2H3
InChIKeyFTJVBYZTKAQIOS-UHFFFAOYSA-N
XLogP4.27
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole?
The IUPAC name of 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole (CID 68956454) is 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole?
The canonical SMILES for 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole is COCOc1ccc(-c2noc(C3(CN4CCN(C)CC4)CC3)c2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole?
The InChIKey is FTJVBYZTKAQIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-28-14-16-29(17-15-28)18-26(12-13-26)25-23(20-6-4-3-5-7-20)24(27-32-25)21-8-10-22(11-9-21)31-19-30-2/h3-11H,12-19H2,1-2H3.
What are the key properties of 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole?
3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole has a molecular weight of 433.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethoxy)phenyl]-5-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]-4-phenyl-1,2-oxazole is sourced from PubChem (CID 68956454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).