(2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one

C21H26N3O+ — CID 7064169

IUPAC(2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one
SMILESCc1ccc(/C=N\N2C(=O)C[NH+](C(C)C)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O/c1-15(2)23-14-20(25)24(21(23)19-11-7-17(4)8-12-19)22-13-18-9-5-16(3)6-10-18/h5-13,15,21H,14H2,1-4H3/p+1/b22-13-/t21-/m1/s1
InChIKeyRWMRMHCJOHRTBF-BHMTVCBESA-O
MW336.46 g/mol
LogP2.47
Rot. Bonds4

About (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one

(2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one (PubChem CID 7064169) has the molecular formula C21H26N3O+ and a molecular weight of 336.46 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one
PubChem CID7064169
Molecular FormulaC21H26N3O+
Molecular Weight336.46 g/mol
Exact Mass336.21
IUPAC Name(2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one
SMILESCc1ccc(/C=N\N2C(=O)C[NH+](C(C)C)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O/c1-15(2)23-14-20(25)24(21(23)19-11-7-17(4)8-12-19)22-13-18-9-5-16(3)6-10-18/h5-13,15,21H,14H2,1-4H3/p+1/b22-13-/t21-/m1/s1
InChIKeyRWMRMHCJOHRTBF-BHMTVCBESA-O
XLogP2.47
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one?
The IUPAC name of (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one (CID 7064169) is (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one.
What is the SMILES notation for (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one?
The canonical SMILES for (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one is Cc1ccc(/C=N\N2C(=O)C[NH+](C(C)C)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one?
The InChIKey is RWMRMHCJOHRTBF-BHMTVCBESA-O. The full InChI is InChI=1S/C21H25N3O/c1-15(2)23-14-20(25)24(21(23)19-11-7-17(4)8-12-19)22-13-18-9-5-16(3)6-10-18/h5-13,15,21H,14H2,1-4H3/p+1/b22-13-/t21-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one?
(2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one has a molecular weight of 336.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one is sourced from PubChem (CID 7064169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).