(4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one

C18H18N3O2+ — CID 7524169

IUPAC(4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one
SMILESC[N+]1=C(N)NC(=O)/C1=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H17N3O2/c1-21-16(17(22)20-18(21)19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,19,20,22)/p+1/b16-11-
InChIKeyHMFJZKNVEHWZIX-WJDWOHSUSA-O
MW308.36 g/mol
LogP1.69
Rot. Bonds4

About (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one

(4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one (PubChem CID 7524169) has the molecular formula C18H18N3O2+ and a molecular weight of 308.36 g/mol. Its IUPAC name is (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name(4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one
PubChem CID7524169
Molecular FormulaC18H18N3O2+
Molecular Weight308.36 g/mol
Exact Mass308.14
IUPAC Name(4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one
SMILESC[N+]1=C(N)NC(=O)/C1=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H17N3O2/c1-21-16(17(22)20-18(21)19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,19,20,22)/p+1/b16-11-
InChIKeyHMFJZKNVEHWZIX-WJDWOHSUSA-O
XLogP1.69
TPSA67.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one?
The IUPAC name of (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one (CID 7524169) is (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one.
What is the SMILES notation for (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one?
The canonical SMILES for (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one is C[N+]1=C(N)NC(=O)/C1=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one?
The InChIKey is HMFJZKNVEHWZIX-WJDWOHSUSA-O. The full InChI is InChI=1S/C18H17N3O2/c1-21-16(17(22)20-18(21)19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,19,20,22)/p+1/b16-11-.
What are the key properties of (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one?
(4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one has a molecular weight of 308.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one is sourced from PubChem (CID 7524169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).