(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol

C21H26N2O3 — CID 40637460

IUPAC(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol
SMILESCC(C)(C)c1ccc(OC[C@H](O)Cn2c(CO)nc3ccccc32)cc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)15-8-10-17(11-9-15)26-14-16(25)12-23-19-7-5-4-6-18(19)22-20(23)13-24/h4-11,16,24-25H,12-14H2,1-3H3/t16-/m1/s1
InChIKeyFWPIDVYTNUIKRD-MRXNPFEDSA-N
MW354.45 g/mol
LogP3.27
Rot. Bonds6

About (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol

(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 40637460) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol
PubChem CID40637460
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol
SMILESCC(C)(C)c1ccc(OC[C@H](O)Cn2c(CO)nc3ccccc32)cc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)15-8-10-17(11-9-15)26-14-16(25)12-23-19-7-5-4-6-18(19)22-20(23)13-24/h4-11,16,24-25H,12-14H2,1-3H3/t16-/m1/s1
InChIKeyFWPIDVYTNUIKRD-MRXNPFEDSA-N
XLogP3.27
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 1317864
methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate
CID 46664269
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 766470
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
1-[4-[3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4294955
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933936
(2R)-1-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 92727554

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol (CID 40637460) is (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol is CC(C)(C)c1ccc(OC[C@H](O)Cn2c(CO)nc3ccccc32)cc1.
What is the InChIKey of (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol?
The InChIKey is FWPIDVYTNUIKRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)15-8-10-17(11-9-15)26-14-16(25)12-23-19-7-5-4-6-18(19)22-20(23)13-24/h4-11,16,24-25H,12-14H2,1-3H3/t16-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol?
(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 354.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 40637460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).