1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea

C27H34N4O3 — CID 46027947

About 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea

1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea (PubChem CID 46027947) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
• PubChem CID: 46027947
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
• SMILES: COCCCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H34N4O3/c1-21-12-14-23(15-13-21)28-27(32)31(18-9-19-33-2)20-24-25(22-10-5-3-6-11-22)29-34-26(24)30-16-7-4-8-17-30/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3,(H,28,32)
• InChIKey: PBEDJYZMRHDKGO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?

The IUPAC name of 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea (CID 46027947) is 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea.

What is the SMILES notation for 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?

The canonical SMILES for 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea is COCCCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)Nc1ccc(C)cc1.

What is the InChIKey of 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?

The InChIKey is PBEDJYZMRHDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-21-12-14-23(15-13-21)28-27(32)31(18-9-19-33-2)20-24-25(22-10-5-3-6-11-22)29-34-26(24)30-16-7-4-8-17-30/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3,(H,28,32).

What are the key properties of 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?

1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea has a molecular weight of 462.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 46027947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).