diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate

C17H22N4O4 — CID 139230238

IUPACdiethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate
SMILESCCOC(=O)C(=CNNC1=NCCN1c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22N4O4/c1-3-24-15(22)14(16(23)25-4-2)12-19-20-17-18-10-11-21(17)13-8-6-5-7-9-13/h5-9,12,19H,3-4,10-11H2,1-2H3,(H,18,20)
InChIKeyPAWILBASLAITCD-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.97
Rot. Bonds7

About diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate

diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate (PubChem CID 139230238) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate
PubChem CID139230238
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namediethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate
SMILESCCOC(=O)C(=CNNC1=NCCN1c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22N4O4/c1-3-24-15(22)14(16(23)25-4-2)12-19-20-17-18-10-11-21(17)13-8-6-5-7-9-13/h5-9,12,19H,3-4,10-11H2,1-2H3,(H,18,20)
InChIKeyPAWILBASLAITCD-UHFFFAOYSA-N
XLogP0.97
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
CID 12892056
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid
CID 69374181
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
CID 86628012
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
CID 13060475
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[[(3-phenylmethoxypyrazin-2-yl)amino]methylidene]propanedioate
CID 15048492
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
CID 12766611
diethyl 2-[[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 11314925

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate (CID 139230238) is diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate is CCOC(=O)C(=CNNC1=NCCN1c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate?
The InChIKey is PAWILBASLAITCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-3-24-15(22)14(16(23)25-4-2)12-19-20-17-18-10-11-21(17)13-8-6-5-7-9-13/h5-9,12,19H,3-4,10-11H2,1-2H3,(H,18,20).
What are the key properties of diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate?
diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate has a molecular weight of 346.39 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate is sourced from PubChem (CID 139230238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).