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

C30H36N6O2 — CID 69468277

IUPAC1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
SMILESCCNC(=O)Nc1ccc(OCCN2CCN(c3cccc4[nH]c(-c5ccc(CC)cc5)nc34)CC2)cc1
InChIInChI=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)
InChIKeyVOKHOKMDBLSKDE-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.13
Rot. Bonds9

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 Name1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
PubChem CID69468277
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name1-ethyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
SMILESCCNC(=O)Nc1ccc(OCCN2CCN(c3cccc4[nH]c(-c5ccc(CC)cc5)nc34)CC2)cc1
InChIInChI=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)
InChIKeyVOKHOKMDBLSKDE-UHFFFAOYSA-N
XLogP5.13
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).