1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol

C24H26N3O2+ — CID 5128349

IUPAC1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
SMILESCc1ccc(C[n+]2c(N)n(CC(O)COc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C24H25N3O2/c1-18-11-13-19(14-12-18)15-26-22-9-5-6-10-23(22)27(24(26)25)16-20(28)17-29-21-7-3-2-4-8-21/h2-14,20,25,28H,15-17H2,1H3/p+1
InChIKeyQFXRDIRBBPLBCV-UHFFFAOYSA-O
MW388.49 g/mol
LogP3.31
Rot. Bonds7

About 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol

1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol (PubChem CID 5128349) has the molecular formula C24H26N3O2+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
PubChem CID5128349
Molecular FormulaC24H26N3O2+
Molecular Weight388.49 g/mol
Exact Mass388.20
IUPAC Name1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
SMILESCc1ccc(C[n+]2c(N)n(CC(O)COc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C24H25N3O2/c1-18-11-13-19(14-12-18)15-26-22-9-5-6-10-23(22)27(24(26)25)16-20(28)17-29-21-7-3-2-4-8-21/h2-14,20,25,28H,15-17H2,1H3/p+1
InChIKeyQFXRDIRBBPLBCV-UHFFFAOYSA-O
XLogP3.31
TPSA64.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-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

(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 806319
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 892705

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol (CID 5128349) is 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol is Cc1ccc(C[n+]2c(N)n(CC(O)COc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol?
The InChIKey is QFXRDIRBBPLBCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3O2/c1-18-11-13-19(14-12-18)15-26-22-9-5-6-10-23(22)27(24(26)25)16-20(28)17-29-21-7-3-2-4-8-21/h2-14,20,25,28H,15-17H2,1H3/p+1.
What are the key properties of 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol?
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 388.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 5128349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).