5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

C23H26FN5O — CID 46962084

IUPAC5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CN(CCCn3ccnc3)Cc3ccccc3F)ccc21
InChIInChI=1S/C23H26FN5O/c1-26-21-9-8-18(14-22(21)27(2)23(26)30)15-29(12-5-11-28-13-10-25-17-28)16-19-6-3-4-7-20(19)24/h3-4,6-10,13-14,17H,5,11-12,15-16H2,1-2H3
InChIKeyMKAHTMMNRQFQLI-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.31
Rot. Bonds8

About 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 46962084) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID46962084
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CN(CCCn3ccnc3)Cc3ccccc3F)ccc21
InChIInChI=1S/C23H26FN5O/c1-26-21-9-8-18(14-22(21)27(2)23(26)30)15-29(12-5-11-28-13-10-25-17-28)16-19-6-3-4-7-20(19)24/h3-4,6-10,13-14,17H,5,11-12,15-16H2,1-2H3
InChIKeyMKAHTMMNRQFQLI-UHFFFAOYSA-N
XLogP3.31
TPSA47.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 46962084) is 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(CN(CCCn3ccnc3)Cc3ccccc3F)ccc21.
What is the InChIKey of 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is MKAHTMMNRQFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-26-21-9-8-18(14-22(21)27(2)23(26)30)15-29(12-5-11-28-13-10-25-17-28)16-19-6-3-4-7-20(19)24/h3-4,6-10,13-14,17H,5,11-12,15-16H2,1-2H3.
What are the key properties of 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 407.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 46962084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).