2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride

C14H18ClN3O3 — CID 6603117

IUPAC2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride
SMILESC=CCN1C(=O)CN=C1Nc1ccc(OC)cc1OC.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-4-7-17-13(18)9-15-14(17)16-11-6-5-10(19-2)8-12(11)20-3;/h4-6,8H,1,7,9H2,2-3H3,(H,15,16);1H
InChIKeySBIQFPLMUASGFO-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.92
Rot. Bonds5

About 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride

2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride (PubChem CID 6603117) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride
PubChem CID6603117
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride
SMILESC=CCN1C(=O)CN=C1Nc1ccc(OC)cc1OC.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-4-7-17-13(18)9-15-14(17)16-11-6-5-10(19-2)8-12(11)20-3;/h4-6,8H,1,7,9H2,2-3H3,(H,15,16);1H
InChIKeySBIQFPLMUASGFO-UHFFFAOYSA-N
XLogP1.92
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride?
The IUPAC name of 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride (CID 6603117) is 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride?
The canonical SMILES for 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride is C=CCN1C(=O)CN=C1Nc1ccc(OC)cc1OC.Cl.
What is the InChIKey of 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride?
The InChIKey is SBIQFPLMUASGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.ClH/c1-4-7-17-13(18)9-15-14(17)16-11-6-5-10(19-2)8-12(11)20-3;/h4-6,8H,1,7,9H2,2-3H3,(H,15,16);1H.
What are the key properties of 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride?
2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride is sourced from PubChem (CID 6603117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).