ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate

C7H13N3O2 — CID 123631312

IUPACethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate
SMILES[H]/N=C(\N)C(/C=N/C)C(=O)OCC
InChIInChI=1S/C7H13N3O2/c1-3-12-7(11)5(4-10-2)6(8)9/h4-5H,3H2,1-2H3,(H3,8,9)/b10-4+
InChIKeyPDZAQPMPYITKMO-ONNFQVAWSA-N
MW171.20 g/mol
LogP-0.20
Rot. Bonds4

About ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate

ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate (PubChem CID 123631312) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate
PubChem CID123631312
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Nameethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate
SMILES[H]/N=C(\N)C(/C=N/C)C(=O)OCC
InChIInChI=1S/C7H13N3O2/c1-3-12-7(11)5(4-10-2)6(8)9/h4-5H,3H2,1-2H3,(H3,8,9)/b10-4+
InChIKeyPDZAQPMPYITKMO-ONNFQVAWSA-N
XLogP-0.20
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.20
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'}

Analyze ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate 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

Ethyl 3-amino-3-ethyliminopropanoate
CID 14050989
Ethyl 3-imino-3-(methylamino)propanoate
CID 20567865
Ethyl 3-amino-3-imino-2-methylpropanoate
CID 53956508
Propyl 3-amino-3-methyliminopropanoate
CID 54275313
Ethyl 3-carbamoylimino-2-methylpropanoate
CID 57316403
Ethyl 3-amino-3-ethyliminopropanoate;hydrochloride
CID 88616078
Ethyl 3-amino-3-imino-2-methanimidoylpropanoate
CID 123284994
Methyl 3-imino-3-(methylideneamino)propanoate
CID 143720865
Methyl 3-(ethylideneamino)-3-iminopropanoate
CID 171805140
Ethyl 4-amino-2-thioxo-2,5-dihydropyrimidine-5-carboxylate
CID 4355278
ethyl (5R)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate
CID 7308412
ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate
CID 7308413

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate?
The IUPAC name of ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate (CID 123631312) is ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate is [H]/N=C(\N)C(/C=N/C)C(=O)OCC.
What is the InChIKey of ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate?
The InChIKey is PDZAQPMPYITKMO-ONNFQVAWSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-12-7(11)5(4-10-2)6(8)9/h4-5H,3H2,1-2H3,(H3,8,9)/b10-4+.
What are the key properties of ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate?
ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate has a molecular weight of 171.20 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate is sourced from PubChem (CID 123631312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).