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

C26H29N3O3 — CID 17123388

IUPAC5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCc4ccccc4)cc3)ccc21
InChIInChI=1S/C26H29N3O3/c1-28-23-13-10-21(16-24(23)29(2)26(28)31)25(30)18-32-22-11-8-20(9-12-22)17-27-15-14-19-6-4-3-5-7-19/h3-13,16,25,27,30H,14-15,17-18H2,1-2H3
InChIKeyKFALAGXYKBVOGG-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.32
Rot. Bonds9

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

5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 17123388) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID17123388
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCc4ccccc4)cc3)ccc21
InChIInChI=1S/C26H29N3O3/c1-28-23-13-10-21(16-24(23)29(2)26(28)31)25(30)18-32-22-11-8-20(9-12-22)17-27-15-14-19-6-4-3-5-7-19/h3-13,16,25,27,30H,14-15,17-18H2,1-2H3
InChIKeyKFALAGXYKBVOGG-UHFFFAOYSA-N
XLogP3.32
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-2-[4-[(benzylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089356
5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123395
4-[2-[[4-[(2R)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 51988200
5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987250
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)-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-[(1S)-1-hydroxy-2-[4-[(pyridin-2-ylmethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987306
5-[(1S)-1-hydroxy-2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51988160
5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17208264
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123384

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (CID 17123388) is 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCc4ccccc4)cc3)ccc21.
What is the InChIKey of 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KFALAGXYKBVOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-28-23-13-10-21(16-24(23)29(2)26(28)31)25(30)18-32-22-11-8-20(9-12-22)17-27-15-14-19-6-4-3-5-7-19/h3-13,16,25,27,30H,14-15,17-18H2,1-2H3.
What are the key properties of 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 431.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 17123388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).