5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one

C25H34N4O3 — CID 17215888

IUPAC5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCN1CCCC1CNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H34N4O3/c1-4-29-13-5-6-20(29)16-26-15-18-7-10-21(11-8-18)32-17-24(30)19-9-12-22-23(14-19)28(3)25(31)27(22)2/h7-12,14,20,24,26,30H,4-6,13,15-17H2,1-3H3
InChIKeyNOXHOOQXZOITKA-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.56
Rot. Bonds9

About 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one

5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 17215888) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID17215888
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCN1CCCC1CNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H34N4O3/c1-4-29-13-5-6-20(29)16-26-15-18-7-10-21(11-8-18)32-17-24(30)19-9-12-22-23(14-19)28(3)25(31)27(22)2/h7-12,14,20,24,26,30H,4-6,13,15-17H2,1-3H3
InChIKeyNOXHOOQXZOITKA-UHFFFAOYSA-N
XLogP2.56
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one with MolForge

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Related Compounds

5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089324
5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089318
5-[(1R)-2-[4-[(benzylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089356
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
5-[(1R)-2-[4-[(heptylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 124546812
5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123395
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
CID 17123384
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride
CID 17123383
5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17208264
5-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123391

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (CID 17215888) is 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is CCN1CCCC1CNCc1ccc(OCC(O)c2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is NOXHOOQXZOITKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-4-29-13-5-6-20(29)16-26-15-18-7-10-21(11-8-18)32-17-24(30)19-9-12-22-23(14-19)28(3)25(31)27(22)2/h7-12,14,20,24,26,30H,4-6,13,15-17H2,1-3H3.
What are the key properties of 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 438.57 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 17215888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).