3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one

C24H33N3O4 — CID 76858661

About 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one

3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 76858661) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 76858661
• Molecular Formula: C24H33N3O4
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.25
• IUPAC Name: 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)N2CCN(CC(C)C)CC2)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C24H33N3O4/c1-17(2)15-26-10-12-27(13-11-26)24(28)9-7-20-6-8-22(23(14-20)29-5)30-16-21-18(3)25-31-19(21)4/h6-9,14,17H,10-13,15-16H2,1-5H3
• InChIKey: XAAJBMFWKPTAIH-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 68.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one (CID 76858661) is 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(C=CC(=O)N2CCN(CC(C)C)CC2)ccc1OCc1c(C)noc1C.

What is the InChIKey of 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XAAJBMFWKPTAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-17(2)15-26-10-12-27(13-11-26)24(28)9-7-20-6-8-22(23(14-20)29-5)30-16-21-18(3)25-31-19(21)4/h6-9,14,17H,10-13,15-16H2,1-5H3.

What are the key properties of 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one?

3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 427.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76858661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).