3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea

C19H21FN4O — CID 51274415

IUPAC3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(F)cc1)C(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C19H21FN4O/c1-23(13-15-7-9-16(20)10-8-15)19(25)21-11-4-12-24-14-22-17-5-2-3-6-18(17)24/h2-3,5-10,14H,4,11-13H2,1H3,(H,21,25)
InChIKeyXQHMQSSESHEZAH-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.41
Rot. Bonds6

About 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea

3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea (PubChem CID 51274415) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
PubChem CID51274415
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(F)cc1)C(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C19H21FN4O/c1-23(13-15-7-9-16(20)10-8-15)19(25)21-11-4-12-24-14-22-17-5-2-3-6-18(17)24/h2-3,5-10,14H,4,11-13H2,1H3,(H,21,25)
InChIKeyXQHMQSSESHEZAH-UHFFFAOYSA-N
XLogP3.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea (CID 51274415) is 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea is CN(Cc1ccc(F)cc1)C(=O)NCCCn1cnc2ccccc21.
What is the InChIKey of 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The InChIKey is XQHMQSSESHEZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-23(13-15-7-9-16(20)10-8-15)19(25)21-11-4-12-24-14-22-17-5-2-3-6-18(17)24/h2-3,5-10,14H,4,11-13H2,1H3,(H,21,25).
What are the key properties of 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea has a molecular weight of 340.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 51274415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).