ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate

C16H24N2O2 — CID 155587583

IUPACethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate
SMILESCC.CCc1ccc(C(=C/N)/C(=N/C)C(=O)OC)cc1
InChIInChI=1S/C14H18N2O2.C2H6/c1-4-10-5-7-11(8-6-10)12(9-15)13(16-2)14(17)18-3;1-2/h5-9H,4,15H2,1-3H3;1-2H3/b12-9-,16-13-;
InChIKeyCYYKNHNOQFOBIY-WXEWOAOISA-N
MW276.38 g/mol
LogP2.82
Rot. Bonds4

About ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate

ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate (PubChem CID 155587583) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate.

Molecular Properties

Compound Nameethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate
PubChem CID155587583
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate
SMILESCC.CCc1ccc(C(=C/N)/C(=N/C)C(=O)OC)cc1
InChIInChI=1S/C14H18N2O2.C2H6/c1-4-10-5-7-11(8-6-10)12(9-15)13(16-2)14(17)18-3;1-2/h5-9H,4,15H2,1-3H3;1-2H3/b12-9-,16-13-;
InChIKeyCYYKNHNOQFOBIY-WXEWOAOISA-N
XLogP2.82
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid
CID 19910832
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
ethane;1-(4-ethylphenyl)ethenamine
CID 143067689
(Z)-but-2-ene;4-ethylbenzamide
CID 143666599
propan-2-yl 4-ethylbenzoate
CID 583760
4-ethyl-N-hydroxy-N'-methylbenzenecarboximidamide
CID 121428385
(E)-2-N-(4-ethylphenyl)-3-methyliminoprop-1-ene-1,2-diamine
CID 178169838
[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate
CID 98042086
(2,6-dimethoxyphenyl)-(4-ethylphenyl)methanone
CID 43338330

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate?
The IUPAC name of ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate (CID 155587583) is ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate.
What is the SMILES notation for ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate?
The canonical SMILES for ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate is CC.CCc1ccc(C(=C/N)/C(=N/C)C(=O)OC)cc1.
What is the InChIKey of ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate?
The InChIKey is CYYKNHNOQFOBIY-WXEWOAOISA-N. The full InChI is InChI=1S/C14H18N2O2.C2H6/c1-4-10-5-7-11(8-6-10)12(9-15)13(16-2)14(17)18-3;1-2/h5-9H,4,15H2,1-3H3;1-2H3/b12-9-,16-13-;.
What are the key properties of ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate?
ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate has a molecular weight of 276.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate is sourced from PubChem (CID 155587583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).