(4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one

C10H17N3O — CID 135437282

IUPAC(4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one
SMILESCCCCC1=N/C(=C/N(C)C)C(=O)N1
InChIInChI=1S/C10H17N3O/c1-4-5-6-9-11-8(7-13(2)3)10(14)12-9/h7H,4-6H2,1-3H3,(H,11,12,14)/b8-7+
InChIKeyPLIWOXYHWDLZPN-BQYQJAHWSA-N
MW195.27 g/mol
LogP1.11
Rot. Bonds4

About (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one

(4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one (PubChem CID 135437282) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one
PubChem CID135437282
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name(4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one
SMILESCCCCC1=N/C(=C/N(C)C)C(=O)N1
InChIInChI=1S/C10H17N3O/c1-4-5-6-9-11-8(7-13(2)3)10(14)12-9/h7H,4-6H2,1-3H3,(H,11,12,14)/b8-7+
InChIKeyPLIWOXYHWDLZPN-BQYQJAHWSA-N
XLogP1.11
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one (CID 135437282) is (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one is CCCCC1=N/C(=C/N(C)C)C(=O)N1.
What is the InChIKey of (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The InChIKey is PLIWOXYHWDLZPN-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17N3O/c1-4-5-6-9-11-8(7-13(2)3)10(14)12-9/h7H,4-6H2,1-3H3,(H,11,12,14)/b8-7+.
What are the key properties of (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
(4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one has a molecular weight of 195.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-butyl-4-(dimethylaminomethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 135437282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).