ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate

C22H34N5O3+ — CID 89320425

IUPACethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate
SMILESCCOC(=O)/C(=N\N(C)c1ccc(N(CC)CC)cc1OCC)c1n(C)cc[n+]1C
InChIInChI=1S/C22H34N5O3/c1-8-27(9-2)17-12-13-18(19(16-17)29-10-3)26(7)23-20(22(28)30-11-4)21-24(5)14-15-25(21)6/h12-16H,8-11H2,1-7H3/q+1
InChIKeyJYMXFQKYEQYRJX-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.50
Rot. Bonds10

About ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate

ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate (PubChem CID 89320425) has the molecular formula C22H34N5O3+ and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate
PubChem CID89320425
Molecular FormulaC22H34N5O3+
Molecular Weight416.55 g/mol
Exact Mass416.27
IUPAC Nameethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate
SMILESCCOC(=O)/C(=N\N(C)c1ccc(N(CC)CC)cc1OCC)c1n(C)cc[n+]1C
InChIInChI=1S/C22H34N5O3/c1-8-27(9-2)17-12-13-18(19(16-17)29-10-3)26(7)23-20(22(28)30-11-4)21-24(5)14-15-25(21)6/h12-16H,8-11H2,1-7H3/q+1
InChIKeyJYMXFQKYEQYRJX-UHFFFAOYSA-N
XLogP2.50
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-{2-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide
CID 50982810
2-ethoxy-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 75432507
N,N-dimethyl-4-[(1-propan-2-ylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 75390778
3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
CID 97456952
N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
CID 125436394
1H-Imidazolium, 2-(2-(4-(dimethylamino)-2,5-dimethoxyphenyl)diazenyl)-1,3-dimethyl-, chloride (1:1)
CID 44153782
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-2,5-dimethoxy-N,N-dimethylaniline
CID 174388
1-[3-[2-(2-Ethylimidazol-1-yl)ethoxy]phenyl]-4-(trifluoromethyl)piperazine
CID 90845724
8-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-2H-pyrimido[5,4-b][1,4]oxazine
CID 118050327
1-(2,5-Dimethoxyphenyl)-2-methylimidazole
CID 21593755
2-Methoxy-4-(2-methylimidazol-1-yl)aniline
CID 11264154
N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide
CID 12993919

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate?
The IUPAC name of ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate (CID 89320425) is ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate.
What is the SMILES notation for ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate?
The canonical SMILES for ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate is CCOC(=O)/C(=N\N(C)c1ccc(N(CC)CC)cc1OCC)c1n(C)cc[n+]1C.
What is the InChIKey of ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate?
The InChIKey is JYMXFQKYEQYRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N5O3/c1-8-27(9-2)17-12-13-18(19(16-17)29-10-3)26(7)23-20(22(28)30-11-4)21-24(5)14-15-25(21)6/h12-16H,8-11H2,1-7H3/q+1.
What are the key properties of ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate?
ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate has a molecular weight of 416.55 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate is sourced from PubChem (CID 89320425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).