5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one

C20H25N3O4 — CID 51987250

IUPAC5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNCCO)cc3)ccc21
InChIInChI=1S/C20H25N3O4/c1-22-17-8-5-15(11-18(17)23(2)20(22)26)19(25)13-27-16-6-3-14(4-7-16)12-21-9-10-24/h3-8,11,19,21,24-25H,9-10,12-13H2,1-2H3/t19-/m0/s1
InChIKeyYTRUFVCWJNQLLG-IBGZPJMESA-N
MW371.44 g/mol
LogP1.07
Rot. Bonds8

About 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one

5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 51987250) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID51987250
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNCCO)cc3)ccc21
InChIInChI=1S/C20H25N3O4/c1-22-17-8-5-15(11-18(17)23(2)20(22)26)19(25)13-27-16-6-3-14(4-7-16)12-21-9-10-24/h3-8,11,19,21,24-25H,9-10,12-13H2,1-2H3/t19-/m0/s1
InChIKeyYTRUFVCWJNQLLG-IBGZPJMESA-N
XLogP1.07
TPSA88.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-1-hydroxy-2-[4-[(2-methoxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987320
5-[(1R)-2-[4-[(heptylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 124546812
5-[(1R)-2-[4-[(benzylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089356
5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123388
5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123395
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123384
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride
CID 17123383
4-[2-[[4-[(2R)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 51988200
5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17207444
5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987306
5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17207443
5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089318

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (CID 51987250) is 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNCCO)cc3)ccc21.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is YTRUFVCWJNQLLG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O4/c1-22-17-8-5-15(11-18(17)23(2)20(22)26)19(25)13-27-16-6-3-14(4-7-16)12-21-9-10-24/h3-8,11,19,21,24-25H,9-10,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 371.44 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 51987250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).