ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one

C21H28N4O — CID 142572617

IUPACethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one
SMILESC=C/C(=C\N=C)c1ccc(C2(C)N=C(C3CCCN3)NC2=O)cc1.CC
InChIInChI=1S/C19H22N4O.C2H6/c1-4-13(12-20-3)14-7-9-15(10-8-14)19(2)18(24)22-17(23-19)16-6-5-11-21-16;1-2/h4,7-10,12,16,21H,1,3,5-6,11H2,2H3,(H,22,23,24);1-2H3/b13-12+;
InChIKeyHWCICNPBGIPDJZ-UEIGIMKUSA-N
MW352.48 g/mol
LogP3.44
Rot. Bonds5

About ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one

ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one (PubChem CID 142572617) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one.

Molecular Properties

Compound Nameethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one
PubChem CID142572617
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Nameethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one
SMILESC=C/C(=C\N=C)c1ccc(C2(C)N=C(C3CCCN3)NC2=O)cc1.CC
InChIInChI=1S/C19H22N4O.C2H6/c1-4-13(12-20-3)14-7-9-15(10-8-14)19(2)18(24)22-17(23-19)16-6-5-11-21-16;1-2/h4,7-10,12,16,21H,1,3,5-6,11H2,2H3,(H,22,23,24);1-2H3/b13-12+;
InChIKeyHWCICNPBGIPDJZ-UEIGIMKUSA-N
XLogP3.44
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one
CID 142572668
tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene
CID 142572689
1-ethenyl-5-pyrrolidin-2-ylpyrazole
CID 84764702
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
5-methyl-4-phenyl-2-pyrrolidin-2-yl-1H-pyrimidin-6-one
CID 136764448
2-penta-1,3-dien-3-yl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 91566589
5-(2-methylphenyl)-2-pyrrolidin-2-yl-1H-pyrimidine-4,6-dione
CID 79501230
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
(2S)-2-(3-ethenylphenyl)pyrrolidine
CID 55252972
2-methyl-4-phenyl-6-pyrrolidin-2-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 67174564
5-phenyl-2-piperidin-2-yl-1H-pyrimidine-4,6-dione
CID 79502730
(2S)-pyrrolidine-2-carboxylic acid;styrene
CID 175001935

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one?
The IUPAC name of ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one (CID 142572617) is ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one.
What is the SMILES notation for ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one?
The canonical SMILES for ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one is C=C/C(=C\N=C)c1ccc(C2(C)N=C(C3CCCN3)NC2=O)cc1.CC.
What is the InChIKey of ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one?
The InChIKey is HWCICNPBGIPDJZ-UEIGIMKUSA-N. The full InChI is InChI=1S/C19H22N4O.C2H6/c1-4-13(12-20-3)14-7-9-15(10-8-14)19(2)18(24)22-17(23-19)16-6-5-11-21-16;1-2/h4,7-10,12,16,21H,1,3,5-6,11H2,2H3,(H,22,23,24);1-2H3/b13-12+;.
What are the key properties of ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one?
ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one has a molecular weight of 352.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one is sourced from PubChem (CID 142572617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).