1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea

C29H36FN5O3 — CID 43957079

About 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea

1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea (PubChem CID 43957079) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea
• PubChem CID: 43957079
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea
• SMILES: COc1ccc(NC(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC
• InChI: InChI=1S/C29H36FN5O3/c1-33(2)24-10-5-21(6-11-24)26(35-17-15-34(16-18-35)25-12-7-22(30)8-13-25)20-31-29(36)32-23-9-14-27(37-3)28(19-23)38-4/h5-14,19,26H,15-18,20H2,1-4H3,(H2,31,32,36)
• InChIKey: NCODSFUHXBFSFG-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea (CID 43957079) is 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea is COc1ccc(NC(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea?

The InChIKey is NCODSFUHXBFSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-33(2)24-10-5-21(6-11-24)26(35-17-15-34(16-18-35)25-12-7-22(30)8-13-25)20-31-29(36)32-23-9-14-27(37-3)28(19-23)38-4/h5-14,19,26H,15-18,20H2,1-4H3,(H2,31,32,36).

What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea?

1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea has a molecular weight of 521.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 43957079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).