N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide

C14H22N2 — CID 139305358

IUPACN'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide
SMILESC=CC(=C)/N=C(\C)N/C(C)=C/C(=C)CCC
InChIInChI=1S/C14H22N2/c1-7-9-11(3)10-13(5)16-14(6)15-12(4)8-2/h8,10H,2-4,7,9H2,1,5-6H3,(H,15,16)/b13-10+
InChIKeyLBMDLWNSFXBWCQ-JLHYYAGUSA-N
MW218.34 g/mol
LogP3.95
Rot. Bonds6

About N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide

N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide (PubChem CID 139305358) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide
PubChem CID139305358
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC NameN'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide
SMILESC=CC(=C)/N=C(\C)N/C(C)=C/C(=C)CCC
InChIInChI=1S/C14H22N2/c1-7-9-11(3)10-13(5)16-14(6)15-12(4)8-2/h8,10H,2-4,7,9H2,1,5-6H3,(H,15,16)/b13-10+
InChIKeyLBMDLWNSFXBWCQ-JLHYYAGUSA-N
XLogP3.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.95
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': '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-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide?
The IUPAC name of N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide (CID 139305358) is N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide.
What is the SMILES notation for N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide?
The canonical SMILES for N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide is C=CC(=C)/N=C(\C)N/C(C)=C/C(=C)CCC.
What is the InChIKey of N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide?
The InChIKey is LBMDLWNSFXBWCQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H22N2/c1-7-9-11(3)10-13(5)16-14(6)15-12(4)8-2/h8,10H,2-4,7,9H2,1,5-6H3,(H,15,16)/b13-10+.
What are the key properties of N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide?
N'-buta-1,3-dien-2-yl-N-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide has a molecular weight of 218.34 g/mol, XLogP of 3.95, 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-[(E)-4-methylidenehept-2-en-2-yl]ethanimidamide is sourced from PubChem (CID 139305358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).