1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea

C26H26N4O2 — CID 46382303

IUPAC1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cccc(C(C)=O)c3)cc2)nc2ccccc21
InChIInChI=1S/C26H26N4O2/c1-3-30-24-10-5-4-9-23(24)29-25(30)16-13-19-11-14-21(15-12-19)27-26(32)28-22-8-6-7-20(17-22)18(2)31/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,27,28,32)
InChIKeyXOAGHLARLVOCHO-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.69
Rot. Bonds7

About 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea

1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea (PubChem CID 46382303) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea
PubChem CID46382303
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cccc(C(C)=O)c3)cc2)nc2ccccc21
InChIInChI=1S/C26H26N4O2/c1-3-30-24-10-5-4-9-23(24)29-25(30)16-13-19-11-14-21(15-12-19)27-26(32)28-22-8-6-7-20(17-22)18(2)31/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,27,28,32)
InChIKeyXOAGHLARLVOCHO-UHFFFAOYSA-N
XLogP5.69
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea (CID 46382303) is 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea is CCn1c(CCc2ccc(NC(=O)Nc3cccc(C(C)=O)c3)cc2)nc2ccccc21.
What is the InChIKey of 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea?
The InChIKey is XOAGHLARLVOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-3-30-24-10-5-4-9-23(24)29-25(30)16-13-19-11-14-21(15-12-19)27-26(32)28-22-8-6-7-20(17-22)18(2)31/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea?
1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea has a molecular weight of 426.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea is sourced from PubChem (CID 46382303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).