N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide

C16H26N2 — CID 137446784

IUPACN'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide
SMILESC=CC(C)/C(N)=N/C=C\C(=C)/C(=C\C)C(C)(C)C
InChIInChI=1S/C16H26N2/c1-8-12(3)15(17)18-11-10-13(4)14(9-2)16(5,6)7/h8-12H,1,4H2,2-3,5-7H3,(H2,17,18)/b11-10-,14-9+
InChIKeyFGOAGBBCBRAGPS-YYUCOLILSA-N
MW246.40 g/mol
LogP4.23
Rot. Bonds5

About N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide

N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide (PubChem CID 137446784) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide.

Molecular Properties

Compound NameN'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide
PubChem CID137446784
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide
SMILESC=CC(C)/C(N)=N/C=C\C(=C)/C(=C\C)C(C)(C)C
InChIInChI=1S/C16H26N2/c1-8-12(3)15(17)18-11-10-13(4)14(9-2)16(5,6)7/h8-12H,1,4H2,2-3,5-7H3,(H2,17,18)/b11-10-,14-9+
InChIKeyFGOAGBBCBRAGPS-YYUCOLILSA-N
XLogP4.23
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.23
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'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide?
The IUPAC name of N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide (CID 137446784) is N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide.
What is the SMILES notation for N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide?
The canonical SMILES for N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide is C=CC(C)/C(N)=N/C=C\C(=C)/C(=C\C)C(C)(C)C.
What is the InChIKey of N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide?
The InChIKey is FGOAGBBCBRAGPS-YYUCOLILSA-N. The full InChI is InChI=1S/C16H26N2/c1-8-12(3)15(17)18-11-10-13(4)14(9-2)16(5,6)7/h8-12H,1,4H2,2-3,5-7H3,(H2,17,18)/b11-10-,14-9+.
What are the key properties of N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide?
N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide has a molecular weight of 246.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z,4Z)-4-tert-butyl-3-methylidenehexa-1,4-dienyl]-2-methylbut-3-enimidamide is sourced from PubChem (CID 137446784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).