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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Related Compounds

1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one
CID 140651710
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
N-(2-aminophenyl)-4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 11494562
5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 46962084
2-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl-(pyridin-3-ylmethyl)amino]ethanol
CID 46981781
5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17151617
1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one
CID 66960537
5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671027
N-(2-cyanoethyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47084127
4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]methyl]-2-methoxyphenol
CID 43817991
2-[pentan-3-yl(pyridin-3-ylmethyl)amino]ethanol
CID 62013906
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878

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).