N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine

C17H25N3 — CID 167215447

IUPACN-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine
SMILESC=C(CC)/C(N=C(C)C)=C(C)\C(=C/C)c1cnn(C)c1
InChIInChI=1S/C17H25N3/c1-8-13(5)17(19-12(3)4)14(6)16(9-2)15-10-18-20(7)11-15/h9-11H,5,8H2,1-4,6-7H3/b16-9+,17-14+
InChIKeySIYKNILJCYGDJC-LLYMPXGKSA-N
MW271.41 g/mol
LogP4.54
Rot. Bonds5

About N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine

N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine (PubChem CID 167215447) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine
PubChem CID167215447
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine
SMILESC=C(CC)/C(N=C(C)C)=C(C)\C(=C/C)c1cnn(C)c1
InChIInChI=1S/C17H25N3/c1-8-13(5)17(19-12(3)4)14(6)16(9-2)15-10-18-20(7)11-15/h9-11H,5,8H2,1-4,6-7H3/b16-9+,17-14+
InChIKeySIYKNILJCYGDJC-LLYMPXGKSA-N
XLogP4.54
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine?
The IUPAC name of N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine (CID 167215447) is N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine.
What is the SMILES notation for N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine?
The canonical SMILES for N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine is C=C(CC)/C(N=C(C)C)=C(C)\C(=C/C)c1cnn(C)c1.
What is the InChIKey of N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine?
The InChIKey is SIYKNILJCYGDJC-LLYMPXGKSA-N. The full InChI is InChI=1S/C17H25N3/c1-8-13(5)17(19-12(3)4)14(6)16(9-2)15-10-18-20(7)11-15/h9-11H,5,8H2,1-4,6-7H3/b16-9+,17-14+.
What are the key properties of N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine?
N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine has a molecular weight of 271.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,6E)-5-methyl-3-methylidene-6-(1-methylpyrazol-4-yl)octa-4,6-dien-4-yl]propan-2-imine is sourced from PubChem (CID 167215447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).