N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide

C13H23N3 — CID 126599241

IUPACN'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide
SMILESCC/C=C/N=C(\N)C(/N=C/C(C)C)=C(C)C
InChIInChI=1S/C13H23N3/c1-6-7-8-15-13(14)12(11(4)5)16-9-10(2)3/h7-10H,6H2,1-5H3,(H2,14,15)/b8-7+,16-9+
InChIKeyZZSRRGQINAJYRH-BVQNTDGTSA-N
MW221.35 g/mol
LogP3.29
Rot. Bonds5

About N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide

N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide (PubChem CID 126599241) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide.

Molecular Properties

Compound NameN'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide
PubChem CID126599241
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide
SMILESCC/C=C/N=C(\N)C(/N=C/C(C)C)=C(C)C
InChIInChI=1S/C13H23N3/c1-6-7-8-15-13(14)12(11(4)5)16-9-10(2)3/h7-10H,6H2,1-5H3,(H2,14,15)/b8-7+,16-9+
InChIKeyZZSRRGQINAJYRH-BVQNTDGTSA-N
XLogP3.29
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide?
The IUPAC name of N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide (CID 126599241) is N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide.
What is the SMILES notation for N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide?
The canonical SMILES for N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide is CC/C=C/N=C(\N)C(/N=C/C(C)C)=C(C)C.
What is the InChIKey of N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide?
The InChIKey is ZZSRRGQINAJYRH-BVQNTDGTSA-N. The full InChI is InChI=1S/C13H23N3/c1-6-7-8-15-13(14)12(11(4)5)16-9-10(2)3/h7-10H,6H2,1-5H3,(H2,14,15)/b8-7+,16-9+.
What are the key properties of N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide?
N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide has a molecular weight of 221.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-but-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enimidamide is sourced from PubChem (CID 126599241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).