4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium

C18H22N3O+ — CID 21299544

IUPAC4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium
SMILESCc1ccc([N+](C)(CC2=NCCN2)c2cccc(O)c2)cc1
InChIInChI=1S/C18H21N3O/c1-14-6-8-15(9-7-14)21(2,13-18-19-10-11-20-18)16-4-3-5-17(22)12-16/h3-9,12H,10-11,13H2,1-2H3,(H-,19,20,22)/p+1
InChIKeyIWLNNLHOTOSFJD-UHFFFAOYSA-O
MW296.39 g/mol
LogP2.97
Rot. Bonds4

About 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium

4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium (PubChem CID 21299544) has the molecular formula C18H22N3O+ and a molecular weight of 296.39 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium
PubChem CID21299544
Molecular FormulaC18H22N3O+
Molecular Weight296.39 g/mol
Exact Mass296.18
IUPAC Name4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium
SMILESCc1ccc([N+](C)(CC2=NCCN2)c2cccc(O)c2)cc1
InChIInChI=1S/C18H21N3O/c1-14-6-8-15(9-7-14)21(2,13-18-19-10-11-20-18)16-4-3-5-17(22)12-16/h3-9,12H,10-11,13H2,1-2H3,(H-,19,20,22)/p+1
InChIKeyIWLNNLHOTOSFJD-UHFFFAOYSA-O
XLogP2.97
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium?
The IUPAC name of 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium (CID 21299544) is 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium?
The canonical SMILES for 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium is Cc1ccc([N+](C)(CC2=NCCN2)c2cccc(O)c2)cc1.
What is the InChIKey of 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium?
The InChIKey is IWLNNLHOTOSFJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O/c1-14-6-8-15(9-7-14)21(2,13-18-19-10-11-20-18)16-4-3-5-17(22)12-16/h3-9,12H,10-11,13H2,1-2H3,(H-,19,20,22)/p+1.
What are the key properties of 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium?
4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium has a molecular weight of 296.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium is sourced from PubChem (CID 21299544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).