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

C12H18N2 — CID 139305374

IUPACN'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide
SMILESC=CC(=C)/N=C(\C)N/C(C)=C/C(=C)C
InChIInChI=1S/C12H18N2/c1-7-10(4)13-12(6)14-11(5)8-9(2)3/h7-8H,1-2,4H2,3,5-6H3,(H,13,14)/b11-8+
InChIKeyUOXQVBRSBLYJKW-DHZHZOJOSA-N
MW190.29 g/mol
LogP3.17
Rot. Bonds4

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

N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide (PubChem CID 139305374) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide
PubChem CID139305374
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC NameN'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide
SMILESC=CC(=C)/N=C(\C)N/C(C)=C/C(=C)C
InChIInChI=1S/C12H18N2/c1-7-10(4)13-12(6)14-11(5)8-9(2)3/h7-8H,1-2,4H2,3,5-6H3,(H,13,14)/b11-8+
InChIKeyUOXQVBRSBLYJKW-DHZHZOJOSA-N
XLogP3.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.17
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-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide?
The IUPAC name of N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide (CID 139305374) is N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide.
What is the SMILES notation for N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide?
The canonical SMILES for N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide is C=CC(=C)/N=C(\C)N/C(C)=C/C(=C)C.
What is the InChIKey of N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide?
The InChIKey is UOXQVBRSBLYJKW-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H18N2/c1-7-10(4)13-12(6)14-11(5)8-9(2)3/h7-8H,1-2,4H2,3,5-6H3,(H,13,14)/b11-8+.
What are the key properties of N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide?
N'-buta-1,3-dien-2-yl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide has a molecular weight of 190.29 g/mol, XLogP of 3.17, 4 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-[(2E)-4-methylpenta-2,4-dien-2-yl]ethanimidamide is sourced from PubChem (CID 139305374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).