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

C24H31N3O3 — CID 27089318

IUPAC5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNC4CCCCC4)cc3)ccc21
InChIInChI=1S/C24H31N3O3/c1-26-21-13-10-18(14-22(21)27(2)24(26)29)23(28)16-30-20-11-8-17(9-12-20)15-25-19-6-4-3-5-7-19/h8-14,19,23,25,28H,3-7,15-16H2,1-2H3/t23-/m1/s1
InChIKeyGPPXMIQGKGMCDQ-HSZRJFAPSA-N
MW409.53 g/mol
LogP3.41
Rot. Bonds7

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

5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 27089318) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID27089318
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNC4CCCCC4)cc3)ccc21
InChIInChI=1S/C24H31N3O3/c1-26-21-13-10-18(14-22(21)27(2)24(26)29)23(28)16-30-20-11-8-17(9-12-20)15-25-19-6-4-3-5-7-19/h8-14,19,23,25,28H,3-7,15-16H2,1-2H3/t23-/m1/s1
InChIKeyGPPXMIQGKGMCDQ-HSZRJFAPSA-N
XLogP3.41
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089324
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-[(1R)-2-[4-[(heptylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 124546812
5-[(1S)-1-hydroxy-2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51988160
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-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (CID 27089318) is 5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNC4CCCCC4)cc3)ccc21.
What is the InChIKey of 5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is GPPXMIQGKGMCDQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-26-21-13-10-18(14-22(21)27(2)24(26)29)23(28)16-30-20-11-8-17(9-12-20)15-25-19-6-4-3-5-7-19/h8-14,19,23,25,28H,3-7,15-16H2,1-2H3/t23-/m1/s1.
What are the key properties of 5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 409.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 27089318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).