1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea

C25H22N4O — CID 112825397

IUPAC1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCc1nc2ccccc2n1CCNC(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C25H22N4O/c1-19-27-23-12-5-6-13-24(23)29(19)17-16-26-25(30)28-22-11-7-10-21(18-22)15-14-20-8-3-2-4-9-20/h2-13,18H,16-17H2,1H3,(H2,26,28,30)
InChIKeyUSJBYFAZHXCNQL-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.57
Rot. Bonds4

About 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea

1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825397) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825397
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCc1nc2ccccc2n1CCNC(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C25H22N4O/c1-19-27-23-12-5-6-13-24(23)29(19)17-16-26-25(30)28-22-11-7-10-21(18-22)15-14-20-8-3-2-4-9-20/h2-13,18H,16-17H2,1H3,(H2,26,28,30)
InChIKeyUSJBYFAZHXCNQL-UHFFFAOYSA-N
XLogP4.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]benzamide
CID 78893496
N-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]-N-phenylbenzamide
CID 78893478
1-(4-acetylphenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 71898971
1-(3-methylphenyl)-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
CID 20955716
1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea
CID 9237587
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 112825680
3-[(3-bromobenzoyl)amino]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 112832627
1-(2,4-difluorophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 46287063
1-(3,4-dimethylphenyl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea
CID 46287188
1-(3-hydroxybutyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111337075
1-(3-methoxyphenyl)-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
CID 46286976
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-phenylpropanamide
CID 37210944

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825397) is 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea is Cc1nc2ccccc2n1CCNC(=O)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is USJBYFAZHXCNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-19-27-23-12-5-6-13-24(23)29(19)17-16-26-25(30)28-22-11-7-10-21(18-22)15-14-20-8-3-2-4-9-20/h2-13,18H,16-17H2,1H3,(H2,26,28,30).
What are the key properties of 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea?
1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 394.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).