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

C26H29N3O4 — CID 17208264

IUPAC5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccccc1CNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C26H29N3O4/c1-28-22-13-10-19(14-23(22)29(2)26(28)31)24(30)17-33-21-11-8-18(9-12-21)15-27-16-20-6-4-5-7-25(20)32-3/h4-14,24,27,30H,15-17H2,1-3H3
InChIKeySHJMLRZSWAAHRC-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.29
Rot. Bonds9

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

5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 17208264) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID17208264
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccccc1CNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C26H29N3O4/c1-28-22-13-10-19(14-23(22)29(2)26(28)31)24(30)17-33-21-11-8-18(9-12-21)15-27-16-20-6-4-5-7-25(20)32-3/h4-14,24,27,30H,15-17H2,1-3H3
InChIKeySHJMLRZSWAAHRC-UHFFFAOYSA-N
XLogP3.29
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17207443
5-[(1R)-2-[4-[(benzylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089356
5-[[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
CID 17208262
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-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123395
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
5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089318
5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089324
5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123401
5-[2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123375

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (CID 17208264) is 5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is COc1ccccc1CNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is SHJMLRZSWAAHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-28-22-13-10-19(14-23(22)29(2)26(28)31)24(30)17-33-21-11-8-18(9-12-21)15-27-16-20-6-4-5-7-25(20)32-3/h4-14,24,27,30H,15-17H2,1-3H3.
What are the key properties of 5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 447.54 g/mol, XLogP of 3.29, 9 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-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 17208264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).