3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine

C8H20N4O — CID 173249574

IUPAC3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine
SMILESCCNC(=O)C=C(N)CN.CNC
InChIInChI=1S/C6H13N3O.C2H7N/c1-2-9-6(10)3-5(8)4-7;1-3-2/h3H,2,4,7-8H2,1H3,(H,9,10);3H,1-2H3
InChIKeyHIUDACAPGDQANE-UHFFFAOYSA-N
MW188.27 g/mol
LogP-1.24
Rot. Bonds3

About 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine

3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine (PubChem CID 173249574) has the molecular formula C8H20N4O and a molecular weight of 188.27 g/mol. Its IUPAC name is 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine.

Molecular Properties

Compound Name3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine
PubChem CID173249574
Molecular FormulaC8H20N4O
Molecular Weight188.27 g/mol
Exact Mass188.16
IUPAC Name3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine
SMILESCCNC(=O)C=C(N)CN.CNC
InChIInChI=1S/C6H13N3O.C2H7N/c1-2-9-6(10)3-5(8)4-7;1-3-2/h3H,2,4,7-8H2,1H3,(H,9,10);3H,1-2H3
InChIKeyHIUDACAPGDQANE-UHFFFAOYSA-N
XLogP-1.24
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine?
The IUPAC name of 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine (CID 173249574) is 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine.
What is the SMILES notation for 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine?
The canonical SMILES for 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine is CCNC(=O)C=C(N)CN.CNC.
What is the InChIKey of 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine?
The InChIKey is HIUDACAPGDQANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O.C2H7N/c1-2-9-6(10)3-5(8)4-7;1-3-2/h3H,2,4,7-8H2,1H3,(H,9,10);3H,1-2H3.
What are the key properties of 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine?
3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine has a molecular weight of 188.27 g/mol, XLogP of -1.24, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-ethylbut-2-enamide;N-methylmethanamine is sourced from PubChem (CID 173249574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).