1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea

C25H33N5O2 — CID 10003115

About 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea

1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (PubChem CID 10003115) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
• PubChem CID: 10003115
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
• SMILES: CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC(C)(C)C
• InChI: InChI=1S/C25H33N5O2/c1-25(2,3)28-24(31)27-23-21(29(4)5)13-9-14-22(23)32-16-10-15-30-17-20(26-18-30)19-11-7-6-8-12-19/h6-9,11-14,17-18H,10,15-16H2,1-5H3,(H2,27,28,31)
• InChIKey: PIZKWMLQOPEHGM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
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-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?

The IUPAC name of 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (CID 10003115) is 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.

What is the SMILES notation for 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?

The canonical SMILES for 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC(C)(C)C.

What is the InChIKey of 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?

The InChIKey is PIZKWMLQOPEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-25(2,3)28-24(31)27-23-21(29(4)5)13-9-14-22(23)32-16-10-15-30-17-20(26-18-30)19-11-7-6-8-12-19/h6-9,11-14,17-18H,10,15-16H2,1-5H3,(H2,27,28,31).

What are the key properties of 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?

1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea has a molecular weight of 435.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is sourced from PubChem (CID 10003115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).