benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium

C19H20N3O+ — CID 123455846

IUPACbenzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium
SMILESCO[N+](=Cc1ccccc1)c1ccc(Cn2ccnc2C)cc1
InChIInChI=1S/C19H20N3O/c1-16-20-12-13-21(16)14-18-8-10-19(11-9-18)22(23-2)15-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3/q+1
InChIKeyONRUOFQQOOEUPS-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.56
Rot. Bonds5

About benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium

benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium (PubChem CID 123455846) has the molecular formula C19H20N3O+ and a molecular weight of 306.39 g/mol. Its IUPAC name is benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium.

Molecular Properties

Compound Namebenzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium
PubChem CID123455846
Molecular FormulaC19H20N3O+
Molecular Weight306.39 g/mol
Exact Mass306.16
IUPAC Namebenzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium
SMILESCO[N+](=Cc1ccccc1)c1ccc(Cn2ccnc2C)cc1
InChIInChI=1S/C19H20N3O/c1-16-20-12-13-21(16)14-18-8-10-19(11-9-18)22(23-2)15-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3/q+1
InChIKeyONRUOFQQOOEUPS-UHFFFAOYSA-N
XLogP3.56
TPSA30.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methylimidazole
CID 158634472
ethane;4-[(2-methylimidazol-1-yl)methyl]benzaldehyde
CID 155737371
[4-[(2-methylimidazol-1-yl)methyl]phenyl]methanol
CID 70515805
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
(Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium
CID 155402089
1-[(4-methoxy-3-methylphenyl)methyl]-2-methylimidazole
CID 82078786
disilver;1,4-difluorobenzene;bis(2-methyl-1-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]imidazole);ditetrafluoroborate
CID 139198488
ethane;1-[(2-methoxyphenyl)methyl]-2-methylimidazole
CID 144668203
dubnium;ethane;methane;2-methyl-1-[(4-phenylphenyl)methyl]imidazole
CID 159505020
N-ethyl-2-[4-[(2-methylimidazol-1-yl)methyl]phenyl]ethanamine
CID 105348559
2-[1-[[4-[(2-pyridin-2-ylimidazol-1-yl)methyl]phenyl]methyl]imidazol-2-yl]pyridine;dihydrate
CID 139073564
4-[(2-methylimidazol-1-yl)methyl]-N-(1-phenoxypropan-2-yl)benzamide
CID 133220620

Frequently Asked Questions

What is the IUPAC name of benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium?
The IUPAC name of benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium (CID 123455846) is benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium.
What is the SMILES notation for benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium?
The canonical SMILES for benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium is CO[N+](=Cc1ccccc1)c1ccc(Cn2ccnc2C)cc1.
What is the InChIKey of benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium?
The InChIKey is ONRUOFQQOOEUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O/c1-16-20-12-13-21(16)14-18-8-10-19(11-9-18)22(23-2)15-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3/q+1.
What are the key properties of benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium?
benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium has a molecular weight of 306.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium is sourced from PubChem (CID 123455846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).