5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

C26H36ClN3O3 — CID 17123401

IUPAC5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNC4CCCCCCC4)cc3)ccc21
InChIInChI=1S/C26H35N3O3.ClH/c1-28-23-15-12-20(16-24(23)29(2)26(28)31)25(30)18-32-22-13-10-19(11-14-22)17-27-21-8-6-4-3-5-7-9-21;/h10-16,21,25,27,30H,3-9,17-18H2,1-2H3;1H
InChIKeyYNXOOMQZKFJCLR-UHFFFAOYSA-N
MW474.05 g/mol
LogP4.61
Rot. Bonds7

About 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 17123401) has the molecular formula C26H36ClN3O3 and a molecular weight of 474.05 g/mol. Its IUPAC name is 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
PubChem CID17123401
Molecular FormulaC26H36ClN3O3
Molecular Weight474.05 g/mol
Exact Mass473.24
IUPAC Name5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNC4CCCCCCC4)cc3)ccc21
InChIInChI=1S/C26H35N3O3.ClH/c1-28-23-15-12-20(16-24(23)29(2)26(28)31)25(30)18-32-22-13-10-19(11-14-22)17-27-21-8-6-4-3-5-7-9-21;/h10-16,21,25,27,30H,3-9,17-18H2,1-2H3;1H
InChIKeyYNXOOMQZKFJCLR-UHFFFAOYSA-N
XLogP4.61
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123375
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-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123381
5-[(1R)-2-[4-[(benzylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089356
5-[(cycloheptylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 6471863
5-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 17215888
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-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51988160
5-[(1R)-2-[4-[(heptylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 124546812
5-[(cyclopentylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 6472338
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-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 17123401) is 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is Cl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNC4CCCCCCC4)cc3)ccc21.
What is the InChIKey of 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The InChIKey is YNXOOMQZKFJCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3.ClH/c1-28-23-15-12-20(16-24(23)29(2)26(28)31)25(30)18-32-22-13-10-19(11-14-22)17-27-21-8-6-4-3-5-7-9-21;/h10-16,21,25,27,30H,3-9,17-18H2,1-2H3;1H.
What are the key properties of 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 474.05 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).