(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol

C22H28N2O2 — CID 92716850

IUPAC(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol
SMILESCc1ccc(C(C)C)c(OCCCn2c([C@H](C)O)nc3ccccc32)c1
InChIInChI=1S/C22H28N2O2/c1-15(2)18-11-10-16(3)14-21(18)26-13-7-12-24-20-9-6-5-8-19(20)23-22(24)17(4)25/h5-6,8-11,14-15,17,25H,7,12-13H2,1-4H3/t17-/m0/s1
InChIKeyXKDGUQLWHXVEJX-KRWDZBQOSA-N
MW352.48 g/mol
LogP4.99
Rot. Bonds7

About (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol

(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol (PubChem CID 92716850) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol
PubChem CID92716850
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol
SMILESCc1ccc(C(C)C)c(OCCCn2c([C@H](C)O)nc3ccccc32)c1
InChIInChI=1S/C22H28N2O2/c1-15(2)18-11-10-16(3)14-21(18)26-13-7-12-24-20-9-6-5-8-19(20)23-22(24)17(4)25/h5-6,8-11,14-15,17,25H,7,12-13H2,1-4H3/t17-/m0/s1
InChIKeyXKDGUQLWHXVEJX-KRWDZBQOSA-N
XLogP4.99
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995164
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
(1S)-1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 7025306
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795
N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 26820144
(1R)-1-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 6998441
1-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethanol
CID 3160724
1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethanol
CID 18879025
2-[1-(3-methylphenoxy)ethyl]-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 18877854
3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010327
2-(2-methylphenyl)-1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazole
CID 18879213
4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009411

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol (CID 92716850) is (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol is Cc1ccc(C(C)C)c(OCCCn2c([C@H](C)O)nc3ccccc32)c1.
What is the InChIKey of (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol?
The InChIKey is XKDGUQLWHXVEJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15(2)18-11-10-16(3)14-21(18)26-13-7-12-24-20-9-6-5-8-19(20)23-22(24)17(4)25/h5-6,8-11,14-15,17,25H,7,12-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol?
(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol has a molecular weight of 352.48 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 92716850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).