1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea

C25H23N5O2 — CID 166355311

IUPAC1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea
SMILESCC(NC(=O)NCCn1c(=O)[nH]c2ccccc21)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H23N5O2/c1-17(19-9-11-20(12-10-19)21-6-4-5-18(15-21)16-26)28-24(31)27-13-14-30-23-8-3-2-7-22(23)29-25(30)32/h2-12,15,17H,13-14H2,1H3,(H,29,32)(H2,27,28,31)
InChIKeyQSTRWMFCLJAKET-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.93
Rot. Bonds6

About 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea

1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea (PubChem CID 166355311) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea
PubChem CID166355311
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea
SMILESCC(NC(=O)NCCn1c(=O)[nH]c2ccccc21)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H23N5O2/c1-17(19-9-11-20(12-10-19)21-6-4-5-18(15-21)16-26)28-24(31)27-13-14-30-23-8-3-2-7-22(23)29-25(30)32/h2-12,15,17H,13-14H2,1H3,(H,29,32)(H2,27,28,31)
InChIKeyQSTRWMFCLJAKET-UHFFFAOYSA-N
XLogP3.93
TPSA102.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea?
The IUPAC name of 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea (CID 166355311) is 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea?
The canonical SMILES for 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea is CC(NC(=O)NCCn1c(=O)[nH]c2ccccc21)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea?
The InChIKey is QSTRWMFCLJAKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-17(19-9-11-20(12-10-19)21-6-4-5-18(15-21)16-26)28-24(31)27-13-14-30-23-8-3-2-7-22(23)29-25(30)32/h2-12,15,17H,13-14H2,1H3,(H,29,32)(H2,27,28,31).
What are the key properties of 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea?
1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea has a molecular weight of 425.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea is sourced from PubChem (CID 166355311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).