5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

C27H32ClN3O4 — CID 17207443

IUPAC5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCOc1ccccc1CCNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1.Cl
InChIInChI=1S/C27H31N3O4.ClH/c1-29-23-13-10-21(16-24(23)30(2)27(29)32)25(31)18-34-22-11-8-19(9-12-22)17-28-15-14-20-6-4-5-7-26(20)33-3;/h4-13,16,25,28,31H,14-15,17-18H2,1-3H3;1H
InChIKeyHWHOYDZKHBBYJE-UHFFFAOYSA-N
MW498.02 g/mol
LogP3.75
Rot. Bonds10

About 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 17207443) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
PubChem CID17207443
Molecular FormulaC27H32ClN3O4
Molecular Weight498.02 g/mol
Exact Mass497.21
IUPAC Name5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCOc1ccccc1CCNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1.Cl
InChIInChI=1S/C27H31N3O4.ClH/c1-29-23-13-10-21(16-24(23)30(2)27(29)32)25(31)18-34-22-11-8-19(9-12-22)17-28-15-14-20-6-4-5-7-26(20)33-3;/h4-13,16,25,28,31H,14-15,17-18H2,1-3H3;1H
InChIKeyHWHOYDZKHBBYJE-UHFFFAOYSA-N
XLogP3.75
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17207444
5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17208264
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-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123388
5-[(1R)-1-hydroxy-2-[4-[(2-methoxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987320
5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987250
5-[(1R)-2-[4-[(heptylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 124546812
4-[2-[[4-[(2R)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 51988200
5-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987306
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride
CID 17123383
5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123391
5-[(1S)-1-hydroxy-2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51988160

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 17207443) is 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is COc1ccccc1CCNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1.Cl.
What is the InChIKey of 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The InChIKey is HWHOYDZKHBBYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4.ClH/c1-29-23-13-10-21(16-24(23)30(2)27(29)32)25(31)18-34-22-11-8-19(9-12-22)17-28-15-14-20-6-4-5-7-26(20)33-3;/h4-13,16,25,28,31H,14-15,17-18H2,1-3H3;1H.
What are the key properties of 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 498.02 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17207443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).