N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide

C13H22N2 — CID 129163449

IUPACN-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide
SMILESC=CC(=C)N/C(=N/C/C=C\C)C(C)CC
InChIInChI=1S/C13H22N2/c1-6-9-10-14-13(11(4)7-2)15-12(5)8-3/h6,8-9,11H,3,5,7,10H2,1-2,4H3,(H,14,15)/b9-6-
InChIKeyJDNDXXKUGYLHEK-TWGQIWQCSA-N
MW206.33 g/mol
LogP3.30
Rot. Bonds6

About N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide

N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide (PubChem CID 129163449) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide
PubChem CID129163449
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide
SMILESC=CC(=C)N/C(=N/C/C=C\C)C(C)CC
InChIInChI=1S/C13H22N2/c1-6-9-10-14-13(11(4)7-2)15-12(5)8-3/h6,8-9,11H,3,5,7,10H2,1-2,4H3,(H,14,15)/b9-6-
InChIKeyJDNDXXKUGYLHEK-TWGQIWQCSA-N
XLogP3.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide?
The IUPAC name of N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide (CID 129163449) is N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide?
The canonical SMILES for N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide is C=CC(=C)N/C(=N/C/C=C\C)C(C)CC.
What is the InChIKey of N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide?
The InChIKey is JDNDXXKUGYLHEK-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H22N2/c1-6-9-10-14-13(11(4)7-2)15-12(5)8-3/h6,8-9,11H,3,5,7,10H2,1-2,4H3,(H,14,15)/b9-6-.
What are the key properties of N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide?
N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide has a molecular weight of 206.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N'-[(Z)-but-2-enyl]-2-methylbutanimidamide is sourced from PubChem (CID 129163449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).