1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea

C25H25FN4O2 — CID 1454622

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea
SMILESCCOc1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN4O2/c1-2-32-21-13-11-20(12-14-21)27-25(31)30(17-18-7-9-19(26)10-8-18)16-15-24-28-22-5-3-4-6-23(22)29-24/h3-14H,2,15-17H2,1H3,(H,27,31)(H,28,29)
InChIKeyIIMYQYHJARXVQF-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.38
Rot. Bonds8

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea (PubChem CID 1454622) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea
PubChem CID1454622
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea
SMILESCCOc1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN4O2/c1-2-32-21-13-11-20(12-14-21)27-25(31)30(17-18-7-9-19(26)10-8-18)16-15-24-28-22-5-3-4-6-23(22)29-24/h3-14H,2,15-17H2,1H3,(H,27,31)(H,28,29)
InChIKeyIIMYQYHJARXVQF-UHFFFAOYSA-N
XLogP5.38
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea with MolForge

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Related Compounds

4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid
CID 22300931
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethoxyphenyl)urea
CID 50825327
3-(3-acetylphenyl)-1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzylurea
CID 1454656
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46290552
[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3260898
1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 1430930
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea
CID 3789743
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea
CID 45076351
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-ethoxyphenyl)acetamide
CID 40692441
ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate
CID 46382279
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3224022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea (CID 1454622) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea is CCOc1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is IIMYQYHJARXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-2-32-21-13-11-20(12-14-21)27-25(31)30(17-18-7-9-19(26)10-8-18)16-15-24-28-22-5-3-4-6-23(22)29-24/h3-14H,2,15-17H2,1H3,(H,27,31)(H,28,29).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 432.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 1454622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).