N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide

C19H33FN2 — CID 130439459

IUPACN-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide
SMILESC=C(/C(C)=C(\C)C(=C)N(CCC)/C(=N/C)C(C)CC)C(C)F
InChIInChI=1S/C19H33FN2/c1-10-12-22(19(21-9)13(3)11-2)18(8)16(6)14(4)15(5)17(7)20/h13,17H,5,8,10-12H2,1-4,6-7,9H3/b16-14+,21-19+
InChIKeyJUAHPSZBRDETGK-JGYMCNJKSA-N
MW308.49 g/mol
LogP5.54
Rot. Bonds8

About N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide

N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide (PubChem CID 130439459) has the molecular formula C19H33FN2 and a molecular weight of 308.49 g/mol. Its IUPAC name is N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide.

Molecular Properties

Compound NameN-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide
PubChem CID130439459
Molecular FormulaC19H33FN2
Molecular Weight308.49 g/mol
Exact Mass308.26
IUPAC NameN-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide
SMILESC=C(/C(C)=C(\C)C(=C)N(CCC)/C(=N/C)C(C)CC)C(C)F
InChIInChI=1S/C19H33FN2/c1-10-12-22(19(21-9)13(3)11-2)18(8)16(6)14(4)15(5)17(7)20/h13,17H,5,8,10-12H2,1-4,6-7,9H3/b16-14+,21-19+
InChIKeyJUAHPSZBRDETGK-JGYMCNJKSA-N
XLogP5.54
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
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-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide?
The IUPAC name of N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide (CID 130439459) is N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide.
What is the SMILES notation for N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide?
The canonical SMILES for N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide is C=C(/C(C)=C(\C)C(=C)N(CCC)/C(=N/C)C(C)CC)C(C)F.
What is the InChIKey of N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide?
The InChIKey is JUAHPSZBRDETGK-JGYMCNJKSA-N. The full InChI is InChI=1S/C19H33FN2/c1-10-12-22(19(21-9)13(3)11-2)18(8)16(6)14(4)15(5)17(7)20/h13,17H,5,8,10-12H2,1-4,6-7,9H3/b16-14+,21-19+.
What are the key properties of N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide?
N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide has a molecular weight of 308.49 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide is sourced from PubChem (CID 130439459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).