2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide

C12H23N5 — CID 174042244

IUPAC2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide
SMILES[H]/N=C(C)/N=C(/C(N)=C(C)N)N(C=C)CC(C)C
InChIInChI=1S/C12H23N5/c1-6-17(7-8(2)3)12(16-10(5)14)11(15)9(4)13/h6,8,14H,1,7,13,15H2,2-5H3/b11-9?,14-10+,16-12-
InChIKeyRQIBHOWSYJVELI-GBLMEPLUSA-N
MW237.35 g/mol
LogP1.63
Rot. Bonds4

About 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide

2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide (PubChem CID 174042244) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide.

Molecular Properties

Compound Name2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide
PubChem CID174042244
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide
SMILES[H]/N=C(C)/N=C(/C(N)=C(C)N)N(C=C)CC(C)C
InChIInChI=1S/C12H23N5/c1-6-17(7-8(2)3)12(16-10(5)14)11(15)9(4)13/h6,8,14H,1,7,13,15H2,2-5H3/b11-9?,14-10+,16-12-
InChIKeyRQIBHOWSYJVELI-GBLMEPLUSA-N
XLogP1.63
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide?
The IUPAC name of 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide (CID 174042244) is 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide.
What is the SMILES notation for 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide?
The canonical SMILES for 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide is [H]/N=C(C)/N=C(/C(N)=C(C)N)N(C=C)CC(C)C.
What is the InChIKey of 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide?
The InChIKey is RQIBHOWSYJVELI-GBLMEPLUSA-N. The full InChI is InChI=1S/C12H23N5/c1-6-17(7-8(2)3)12(16-10(5)14)11(15)9(4)13/h6,8,14H,1,7,13,15H2,2-5H3/b11-9?,14-10+,16-12-.
What are the key properties of 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide?
2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide has a molecular weight of 237.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N'-ethanimidoyl-N-ethenyl-N-(2-methylpropyl)but-2-enimidamide is sourced from PubChem (CID 174042244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).