ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate

C20H25N5O2 — CID 142963238

IUPACethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate
SMILESCCOC(=O)/C(N)=N/C=N/Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1
InChIInChI=1S/C20H25N5O2/c1-6-27-18(26)17(23)25-13-24-10-14-7-15(19(2,3)11-21)9-16(8-14)20(4,5)12-22/h7-9,13H,6,10H2,1-5H3,(H2,23,24,25)
InChIKeyKWBQBDFGGNQBGO-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate

ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate (PubChem CID 142963238) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate.

Molecular Properties

Compound Nameethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate
PubChem CID142963238
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Nameethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate
SMILESCCOC(=O)/C(N)=N/C=N/Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1
InChIInChI=1S/C20H25N5O2/c1-6-27-18(26)17(23)25-13-24-10-14-7-15(19(2,3)11-21)9-16(8-14)20(4,5)12-22/h7-9,13H,6,10H2,1-5H3,(H2,23,24,25)
InChIKeyKWBQBDFGGNQBGO-UHFFFAOYSA-N
XLogP2.74
TPSA124.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide
CID 143539232
N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane
CID 143539231
N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide
CID 143539235
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
CID 86168566
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
CID 68955558
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide
CID 170746019
ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene
CID 90805518

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate?
The IUPAC name of ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate (CID 142963238) is ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate.
What is the SMILES notation for ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate?
The canonical SMILES for ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate is CCOC(=O)/C(N)=N/C=N/Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1.
What is the InChIKey of ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate?
The InChIKey is KWBQBDFGGNQBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-6-27-18(26)17(23)25-13-24-10-14-7-15(19(2,3)11-21)9-16(8-14)20(4,5)12-22/h7-9,13H,6,10H2,1-5H3,(H2,23,24,25).
What are the key properties of ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate?
ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate has a molecular weight of 367.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate is sourced from PubChem (CID 142963238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).