5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

C18H22N4O2 — CID 46953737

IUPAC5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CN(CCO)Cc3cccnc3)ccc21
InChIInChI=1S/C18H22N4O2/c1-20-16-6-5-14(10-17(16)21(2)18(20)24)12-22(8-9-23)13-15-4-3-7-19-11-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3
InChIKeyVJLKRQDZXJQISE-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.27
Rot. Bonds6

About 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 46953737) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID46953737
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CN(CCO)Cc3cccnc3)ccc21
InChIInChI=1S/C18H22N4O2/c1-20-16-6-5-14(10-17(16)21(2)18(20)24)12-22(8-9-23)13-15-4-3-7-19-11-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3
InChIKeyVJLKRQDZXJQISE-UHFFFAOYSA-N
XLogP1.27
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 46953737) is 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(CN(CCO)Cc3cccnc3)ccc21.
What is the InChIKey of 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is VJLKRQDZXJQISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-16-6-5-14(10-17(16)21(2)18(20)24)12-22(8-9-23)13-15-4-3-7-19-11-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3.
What are the key properties of 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 326.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 46953737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).