2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one

C18H20N3O+ — CID 7384764

IUPAC2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one
SMILESCc1cccc(NC2=[NH+]CC(=O)N2CCc2ccccc2)c1
InChIInChI=1S/C18H19N3O/c1-14-6-5-9-16(12-14)20-18-19-13-17(22)21(18)11-10-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,19,20)/p+1
InChIKeyXDOXNVNICLPTQR-UHFFFAOYSA-O
MW294.38 g/mol
LogP0.93
Rot. Bonds4

About 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one

2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one (PubChem CID 7384764) has the molecular formula C18H20N3O+ and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one
PubChem CID7384764
Molecular FormulaC18H20N3O+
Molecular Weight294.38 g/mol
Exact Mass294.16
IUPAC Name2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one
SMILESCc1cccc(NC2=[NH+]CC(=O)N2CCc2ccccc2)c1
InChIInChI=1S/C18H19N3O/c1-14-6-5-9-16(12-14)20-18-19-13-17(22)21(18)11-10-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,19,20)/p+1
InChIKeyXDOXNVNICLPTQR-UHFFFAOYSA-O
XLogP0.93
TPSA46.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one?
The IUPAC name of 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one (CID 7384764) is 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one.
What is the SMILES notation for 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one?
The canonical SMILES for 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one is Cc1cccc(NC2=[NH+]CC(=O)N2CCc2ccccc2)c1.
What is the InChIKey of 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one?
The InChIKey is XDOXNVNICLPTQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O/c1-14-6-5-9-16(12-14)20-18-19-13-17(22)21(18)11-10-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,19,20)/p+1.
What are the key properties of 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one?
2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one has a molecular weight of 294.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-1-(2-phenylethyl)-4H-imidazol-3-ium-5-one is sourced from PubChem (CID 7384764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).