1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea

C33H47N3O3 — CID 10256573

About 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea

1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea (PubChem CID 10256573) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea
• PubChem CID: 10256573
• Molecular Formula: C33H47N3O3
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.36
• IUPAC Name: 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(OCC3CC3)C(=O)N3CCCCC3)cc2)c1
• InChI: InChI=1S/C33H47N3O3/c1-3-4-5-6-8-20-34-33(38)35(2)30-13-11-12-29(24-30)28-18-16-26(17-19-28)23-31(39-25-27-14-15-27)32(37)36-21-9-7-10-22-36/h11-13,16-19,24,27,31H,3-10,14-15,20-23,25H2,1-2H3,(H,34,38)
• InChIKey: SNXKMPMZVUIBFM-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea?

The IUPAC name of 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea (CID 10256573) is 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea.

What is the SMILES notation for 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea?

The canonical SMILES for 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(OCC3CC3)C(=O)N3CCCCC3)cc2)c1.

What is the InChIKey of 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea?

The InChIKey is SNXKMPMZVUIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3/c1-3-4-5-6-8-20-34-33(38)35(2)30-13-11-12-29(24-30)28-18-16-26(17-19-28)23-31(39-25-27-14-15-27)32(37)36-21-9-7-10-22-36/h11-13,16-19,24,27,31H,3-10,14-15,20-23,25H2,1-2H3,(H,34,38).

What are the key properties of 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea?

1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea has a molecular weight of 533.76 g/mol, XLogP of 6.82, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea is sourced from PubChem (CID 10256573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).