1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one

C20H24N2O3 — CID 52566018

IUPAC1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(C[C@H](O)COc2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C20H24N2O3/c1-4-21-17-7-5-6-8-18(17)22(20(21)24)12-16(23)13-25-19-10-9-14(2)11-15(19)3/h5-11,16,23H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGDTATOWRAVOOAU-INIZCTEOSA-N
MW340.42 g/mol
LogP2.88
Rot. Bonds6

About 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one

1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one (PubChem CID 52566018) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one
PubChem CID52566018
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(C[C@H](O)COc2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C20H24N2O3/c1-4-21-17-7-5-6-8-18(17)22(20(21)24)12-16(23)13-25-19-10-9-14(2)11-15(19)3/h5-11,16,23H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGDTATOWRAVOOAU-INIZCTEOSA-N
XLogP2.88
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332
1-ethyl-3-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]benzimidazol-2-one
CID 52566005
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 50751730
1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione
CID 98368675
(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407319
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
1-carbazol-9-yl-3-(2-methylphenoxy)propan-2-ol
CID 2884521
1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
CID 156620787
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one (CID 52566018) is 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n(C[C@H](O)COc2ccc(C)cc2C)c2ccccc21.
What is the InChIKey of 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one?
The InChIKey is GDTATOWRAVOOAU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-21-17-7-5-6-8-18(17)22(20(21)24)12-16(23)13-25-19-10-9-14(2)11-15(19)3/h5-11,16,23H,4,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one?
1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one has a molecular weight of 340.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 52566018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).