N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide

C18H20N3O2+ — CID 102525475

IUPACN-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide
SMILESC[n+]1cn(CC(=O)NC[C@@H](O)c2ccccc2)c2ccccc21
InChIInChI=1S/C18H19N3O2/c1-20-13-21(16-10-6-5-9-15(16)20)12-18(23)19-11-17(22)14-7-3-2-4-8-14/h2-10,13,17,22H,11-12H2,1H3/p+1/t17-/m1/s1
InChIKeyVBXRZRHSVOEJDY-QGZVFWFLSA-O
MW310.38 g/mol
LogP1.32
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide

N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide (PubChem CID 102525475) has the molecular formula C18H20N3O2+ and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide
PubChem CID102525475
Molecular FormulaC18H20N3O2+
Molecular Weight310.38 g/mol
Exact Mass310.16
IUPAC NameN-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide
SMILESC[n+]1cn(CC(=O)NC[C@@H](O)c2ccccc2)c2ccccc21
InChIInChI=1S/C18H19N3O2/c1-20-13-21(16-10-6-5-9-15(16)20)12-18(23)19-11-17(22)14-7-3-2-4-8-14/h2-10,13,17,22H,11-12H2,1H3/p+1/t17-/m1/s1
InChIKeyVBXRZRHSVOEJDY-QGZVFWFLSA-O
XLogP1.32
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride
CID 71508245
2-(5-amino-2-oxo-1-pyridinyl)-N-(2-hydroxy-2-phenylethyl)acetamide
CID 62816167
2-(5-chloroindol-1-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide
CID 39336499
2-(6-chloroindol-1-yl)-N-(2-hydroxy-2-phenylethyl)acetamide
CID 42655004
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
N-(2-hydroxy-2-phenylethyl)-2-methoxyacetamide
CID 60654245
3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid
CID 174644675
3-amino-N-(2-hydroxy-2-phenylethyl)propanamide
CID 43500072
2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569219
N-[(2S)-2-hydroxy-2-phenylethyl]-3-phenylpropanamide
CID 93032888
N-(2-hydroxy-2-phenylethyl)-2-methyl-3-(methylamino)propanamide
CID 79195494
N-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 43416331

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide (CID 102525475) is N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide is C[n+]1cn(CC(=O)NC[C@@H](O)c2ccccc2)c2ccccc21.
What is the InChIKey of N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide?
The InChIKey is VBXRZRHSVOEJDY-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H19N3O2/c1-20-13-21(16-10-6-5-9-15(16)20)12-18(23)19-11-17(22)14-7-3-2-4-8-14/h2-10,13,17,22H,11-12H2,1H3/p+1/t17-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide?
N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide has a molecular weight of 310.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide is sourced from PubChem (CID 102525475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).