ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate

C12H21N3O — CID 134567937

IUPACethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate
SMILESCCOC(=N\C)/C(C)=C(\C)NC(N)=C1CC1
InChIInChI=1S/C12H21N3O/c1-5-16-12(14-4)8(2)9(3)15-11(13)10-6-7-10/h15H,5-7,13H2,1-4H3/b9-8+,14-12-
InChIKeyJLTKLAVCGQOHPY-BYKJOZEVSA-N
MW223.32 g/mol
LogP1.90
Rot. Bonds4

About ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate

ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate (PubChem CID 134567937) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate.

Molecular Properties

Compound Nameethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate
PubChem CID134567937
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Nameethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate
SMILESCCOC(=N\C)/C(C)=C(\C)NC(N)=C1CC1
InChIInChI=1S/C12H21N3O/c1-5-16-12(14-4)8(2)9(3)15-11(13)10-6-7-10/h15H,5-7,13H2,1-4H3/b9-8+,14-12-
InChIKeyJLTKLAVCGQOHPY-BYKJOZEVSA-N
XLogP1.90
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 2-ethoxy-2-methyliminoacetate
CID 163878750
ethane;(E)-1-ethoxy-2-methyl-3-methyliminobut-1-en-1-amine;propane
CID 170618775
methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
CID 173031659
cyclopropylidene-[3-fluoro-5-methyl-4-(2-methyliminopropyl)phenyl]methanamine
CID 142452053
N-(3-cyclopropylidene-3-ethoxypropyl)acetamide
CID 89099084
diethyl 2-cyclopropylidenebutanedioate
CID 69133715
ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydron
CID 174218095
ethyl 2-(4-methylcyclohexylidene)propanoate
CID 11041686
O-ethyl N-carbamoylcarbamothioate
CID 54333945
ethyl (1E)-N-(3-bromopropoxy)ethanimidate
CID 18008115
ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate
CID 143807792
N-(diethoxymethylideneamino)methanamine
CID 23269000

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate?
The IUPAC name of ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate (CID 134567937) is ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate.
What is the SMILES notation for ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate?
The canonical SMILES for ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate is CCOC(=N\C)/C(C)=C(\C)NC(N)=C1CC1.
What is the InChIKey of ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate?
The InChIKey is JLTKLAVCGQOHPY-BYKJOZEVSA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-16-12(14-4)8(2)9(3)15-11(13)10-6-7-10/h15H,5-7,13H2,1-4H3/b9-8+,14-12-.
What are the key properties of ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate?
ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate has a molecular weight of 223.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[amino(cyclopropylidene)methyl]amino]-N,2-dimethylbut-2-enimidate is sourced from PubChem (CID 134567937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).