2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate

C17H19N3O — CID 3928293

IUPAC2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate
SMILESCC[n+]1c(NCc2cc(C)ccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C17H19N3O/c1-3-20-15-7-5-4-6-14(15)19-17(20)18-11-13-10-12(2)8-9-16(13)21/h4-10H,3,11H2,1-2H3,(H2,18,19,21)
InChIKeyVVVFTJPFQUGXKS-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.47
Rot. Bonds4

About 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate

2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate (PubChem CID 3928293) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate.

Molecular Properties

Compound Name2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate
PubChem CID3928293
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate
SMILESCC[n+]1c(NCc2cc(C)ccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C17H19N3O/c1-3-20-15-7-5-4-6-14(15)19-17(20)18-11-13-10-12(2)8-9-16(13)21/h4-10H,3,11H2,1-2H3,(H2,18,19,21)
InChIKeyVVVFTJPFQUGXKS-UHFFFAOYSA-N
XLogP2.47
TPSA54.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate 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-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate
CID 5157435
2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3657265
2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3289087
N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
CID 4871653
4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate
CID 4222664
N-[(2,4-dimethylphenyl)methyl]-1H-benzimidazol-2-amine
CID 115143837
4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
CID 3569371
2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate
CID 4539911
magnesium 4-methyl-2-[(5-methyl-2-oxidophenyl)methyl]phenolate
CID 147715215
2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
CID 1386286
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
CID 4747111

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate?
The IUPAC name of 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate (CID 3928293) is 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate.
What is the SMILES notation for 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate?
The canonical SMILES for 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate is CC[n+]1c(NCc2cc(C)ccc2[O-])[nH]c2ccccc21.
What is the InChIKey of 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate?
The InChIKey is VVVFTJPFQUGXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-20-15-7-5-4-6-14(15)19-17(20)18-11-13-10-12(2)8-9-16(13)21/h4-10H,3,11H2,1-2H3,(H2,18,19,21).
What are the key properties of 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate?
2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate has a molecular weight of 281.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate is sourced from PubChem (CID 3928293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).