1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea

C21H23N5O — CID 3237816

IUPAC1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea
SMILESCc1cc2nc(C)n(CCCNC(=O)Nc3ccc(C#N)cc3)c2cc1C
InChIInChI=1S/C21H23N5O/c1-14-11-19-20(12-15(14)2)26(16(3)24-19)10-4-9-23-21(27)25-18-7-5-17(13-22)6-8-18/h5-8,11-12H,4,9-10H2,1-3H3,(H2,23,25,27)
InChIKeyZTDRTJAMIZIVEX-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.05
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea

1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea (PubChem CID 3237816) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea
PubChem CID3237816
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea
SMILESCc1cc2nc(C)n(CCCNC(=O)Nc3ccc(C#N)cc3)c2cc1C
InChIInChI=1S/C21H23N5O/c1-14-11-19-20(12-15(14)2)26(16(3)24-19)10-4-9-23-21(27)25-18-7-5-17(13-22)6-8-18/h5-8,11-12H,4,9-10H2,1-3H3,(H2,23,25,27)
InChIKeyZTDRTJAMIZIVEX-UHFFFAOYSA-N
XLogP4.05
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea (CID 3237816) is 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea is Cc1cc2nc(C)n(CCCNC(=O)Nc3ccc(C#N)cc3)c2cc1C.
What is the InChIKey of 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea?
The InChIKey is ZTDRTJAMIZIVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14-11-19-20(12-15(14)2)26(16(3)24-19)10-4-9-23-21(27)25-18-7-5-17(13-22)6-8-18/h5-8,11-12H,4,9-10H2,1-3H3,(H2,23,25,27).
What are the key properties of 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea?
1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea has a molecular weight of 361.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[3-(2,5,6-trimethylbenzimidazol-1-yl)propyl]urea is sourced from PubChem (CID 3237816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).