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

C26H35N3O3 — CID 27089324

IUPAC5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNC4CCCCCCC4)cc3)ccc21
InChIInChI=1S/C26H35N3O3/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/t25-/m0/s1
InChIKeyKNDJSMJRIRGIAM-VWLOTQADSA-N
MW437.58 g/mol
LogP4.19
Rot. Bonds7

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

5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 27089324) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID27089324
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNC4CCCCCCC4)cc3)ccc21
InChIInChI=1S/C26H35N3O3/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/t25-/m0/s1
InChIKeyKNDJSMJRIRGIAM-VWLOTQADSA-N
XLogP4.19
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089318
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-[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-[2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 17215888
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-[(cycloheptylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 6471863
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-[(cyclopentylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 6472338

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (CID 27089324) is 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNC4CCCCCCC4)cc3)ccc21.
What is the InChIKey of 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KNDJSMJRIRGIAM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35N3O3/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/t25-/m0/s1.
What are the key properties of 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 437.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 27089324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).