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

C25H34N4O4 — CID 17123384

IUPAC5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCCN4CCOCC4)cc3)ccc21
InChIInChI=1S/C25H34N4O4/c1-27-22-9-6-20(16-23(22)28(2)25(27)31)24(30)18-33-21-7-4-19(5-8-21)17-26-10-3-11-29-12-14-32-15-13-29/h4-9,16,24,26,30H,3,10-15,17-18H2,1-2H3
InChIKeyLQRLJWHGQWPENL-UHFFFAOYSA-N
MW454.57 g/mol
LogP1.80
Rot. Bonds10

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

5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 17123384) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID17123384
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCCN4CCOCC4)cc3)ccc21
InChIInChI=1S/C25H34N4O4/c1-27-22-9-6-20(16-23(22)28(2)25(27)31)24(30)18-33-21-7-4-19(5-8-21)17-26-10-3-11-29-12-14-32-15-13-29/h4-9,16,24,26,30H,3,10-15,17-18H2,1-2H3
InChIKeyLQRLJWHGQWPENL-UHFFFAOYSA-N
XLogP1.80
TPSA80.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride
CID 17123383
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
5-[(1R)-1-hydroxy-2-[4-[(2-methoxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987320
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
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-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17207443
5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089324
5-[1-hydroxy-2-[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17208264
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-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one (CID 17123384) is 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCCN4CCOCC4)cc3)ccc21.
What is the InChIKey of 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is LQRLJWHGQWPENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-27-22-9-6-20(16-23(22)28(2)25(27)31)24(30)18-33-21-7-4-19(5-8-21)17-26-10-3-11-29-12-14-32-15-13-29/h4-9,16,24,26,30H,3,10-15,17-18H2,1-2H3.
What are the key properties of 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one?
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 454.57 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 17123384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).