ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate

C8H15N3O2 — CID 143456098

IUPACethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate
SMILESCC/N=C(CC(=O)OCC)\N=C\N
InChIInChI=1S/C8H15N3O2/c1-3-10-7(11-6-9)5-8(12)13-4-2/h6H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeySSPPLWKKCSEZJB-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.34
Rot. Bonds4

About ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate

ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate (PubChem CID 143456098) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate.

Molecular Properties

Compound Nameethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate
PubChem CID143456098
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Nameethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate
SMILESCC/N=C(CC(=O)OCC)\N=C\N
InChIInChI=1S/C8H15N3O2/c1-3-10-7(11-6-9)5-8(12)13-4-2/h6H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeySSPPLWKKCSEZJB-UHFFFAOYSA-N
XLogP0.34
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5H-Imidazole-4-carboxylic acid, 5-amino-, ethyl ester
CID 6424292
Ethyl 3-amino-3-ethyliminopropanoate
CID 14050989
Ethyl 3-methylamino-3-iminopropionate Hydrochloride
CID 20567864
Ethyl 3-imino-3-(methylamino)propanoate
CID 20567865
Ethyl 3-amino-3-propan-2-yliminopropanoate
CID 53780830
Methyl 3-amino-3-methyliminopropanoate
CID 53906015
Methyl 3-amino-3-propyliminopropanoate
CID 53922408
Butyl 3-amino-3-ethyliminopropanoate
CID 53937057
Butyl 3-amino-3-propyliminopropanoate
CID 54095534
Methyl 3-amino-3-ethyliminopropanoate
CID 54193429
Ethyl 3-amino-3-propyliminopropanoate
CID 54232215
Propyl 3-amino-3-methyliminopropanoate
CID 54275313

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate?
The IUPAC name of ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate (CID 143456098) is ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate.
What is the SMILES notation for ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate?
The canonical SMILES for ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate is CC/N=C(CC(=O)OCC)\N=C\N.
What is the InChIKey of ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate?
The InChIKey is SSPPLWKKCSEZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-3-10-7(11-6-9)5-8(12)13-4-2/h6H,3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate?
ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate has a molecular weight of 185.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate is sourced from PubChem (CID 143456098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).