(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol

C19H22ClN2O2+ — CID 709289

IUPAC(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCCc1n(C[C@@H](O)COc2cccc(Cl)c2)c2ccccc2[n+]1C
InChIInChI=1S/C19H22ClN2O2/c1-3-19-21(2)17-9-4-5-10-18(17)22(19)12-15(23)13-24-16-8-6-7-14(20)11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m1/s1
InChIKeyDQRRWYYIMWPXJC-OAHLLOKOSA-N
MW345.85 g/mol
LogP3.12
Rot. Bonds6

About (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol

(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 709289) has the molecular formula C19H22ClN2O2+ and a molecular weight of 345.85 g/mol. Its IUPAC name is (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID709289
Molecular FormulaC19H22ClN2O2+
Molecular Weight345.85 g/mol
Exact Mass345.14
IUPAC Name(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCCc1n(C[C@@H](O)COc2cccc(Cl)c2)c2ccccc2[n+]1C
InChIInChI=1S/C19H22ClN2O2/c1-3-19-21(2)17-9-4-5-10-18(17)22(19)12-15(23)13-24-16-8-6-7-14(20)11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m1/s1
InChIKeyDQRRWYYIMWPXJC-OAHLLOKOSA-N
XLogP3.12
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885214
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885213
(2R)-1-(3-chlorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 991941
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144459
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 991937
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 1145516
1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885465
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 709289) is (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol is CCc1n(C[C@@H](O)COc2cccc(Cl)c2)c2ccccc2[n+]1C.
What is the InChIKey of (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is DQRRWYYIMWPXJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22ClN2O2/c1-3-19-21(2)17-9-4-5-10-18(17)22(19)12-15(23)13-24-16-8-6-7-14(20)11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m1/s1.
What are the key properties of (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol?
(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 345.85 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 709289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).