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

C14H18ClN3O — CID 6602624

IUPAC2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride
SMILESC=CCN1C(=O)CN=C1Nc1cc(C)ccc1C.Cl
InChIInChI=1S/C14H17N3O.ClH/c1-4-7-17-13(18)9-15-14(17)16-12-8-10(2)5-6-11(12)3;/h4-6,8H,1,7,9H2,2-3H3,(H,15,16);1H
InChIKeyVQWHHFXEXKFCMI-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.52
Rot. Bonds3

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

2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride (PubChem CID 6602624) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride.

Molecular Properties

Compound Name2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride
PubChem CID6602624
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride
SMILESC=CCN1C(=O)CN=C1Nc1cc(C)ccc1C.Cl
InChIInChI=1S/C14H17N3O.ClH/c1-4-7-17-13(18)9-15-14(17)16-12-8-10(2)5-6-11(12)3;/h4-6,8H,1,7,9H2,2-3H3,(H,15,16);1H
InChIKeyVQWHHFXEXKFCMI-UHFFFAOYSA-N
XLogP2.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride?
The IUPAC name of 2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride (CID 6602624) is 2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride.
What is the SMILES notation for 2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride?
The canonical SMILES for 2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride is C=CCN1C(=O)CN=C1Nc1cc(C)ccc1C.Cl.
What is the InChIKey of 2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride?
The InChIKey is VQWHHFXEXKFCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.ClH/c1-4-7-17-13(18)9-15-14(17)16-12-8-10(2)5-6-11(12)3;/h4-6,8H,1,7,9H2,2-3H3,(H,15,16);1H.
What are the key properties of 2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride?
2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride has a molecular weight of 279.77 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylanilino)-1-prop-2-enyl-4H-imidazol-5-one;hydrochloride is sourced from PubChem (CID 6602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).