1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea

C30H36N6O2 — CID 69468277

About 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea

1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea (PubChem CID 69468277) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
• PubChem CID: 69468277
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(OCCN2CCN(c3cccc4[nH]c(-c5ccc(CC)cc5)nc34)CC2)cc1
• InChI: InChI=1S/C30H36N6O2/c1-3-22-8-10-23(11-9-22)29-33-26-6-5-7-27(28(26)34-29)36-18-16-35(17-19-36)20-21-38-25-14-12-24(13-15-25)32-30(37)31-4-2/h5-15H,3-4,16-21H2,1-2H3,(H,33,34)(H2,31,32,37)
• InChIKey: VOKHOKMDBLSKDE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea (CID 69468277) is 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea is CCNC(=O)Nc1ccc(OCCN2CCN(c3cccc4[nH]c(-c5ccc(CC)cc5)nc34)CC2)cc1.

What is the InChIKey of 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?

The InChIKey is VOKHOKMDBLSKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-3-22-8-10-23(11-9-22)29-33-26-6-5-7-27(28(26)34-29)36-18-16-35(17-19-36)20-21-38-25-14-12-24(13-15-25)32-30(37)31-4-2/h5-15H,3-4,16-21H2,1-2H3,(H,33,34)(H2,31,32,37).

What are the key properties of 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea?

1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea has a molecular weight of 512.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea is sourced from PubChem (CID 69468277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).