1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine

C16H26N4 — CID 176527953

IUPAC1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine
SMILES[H]/N=C/C(C(=C)C)=C(/N=C)NC1CCN(CCC=C)CC1
InChIInChI=1S/C16H26N4/c1-5-6-9-20-10-7-14(8-11-20)19-16(18-4)15(12-17)13(2)3/h5,12,14,17,19H,1-2,4,6-11H2,3H3/b16-15+,17-12+
InChIKeyMWCFKYUASAZGLY-JDWGSQHISA-N
MW274.41 g/mol
LogP2.75
Rot. Bonds8

About 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine

1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine (PubChem CID 176527953) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine.

Molecular Properties

Compound Name1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine
PubChem CID176527953
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine
SMILES[H]/N=C/C(C(=C)C)=C(/N=C)NC1CCN(CCC=C)CC1
InChIInChI=1S/C16H26N4/c1-5-6-9-20-10-7-14(8-11-20)19-16(18-4)15(12-17)13(2)3/h5,12,14,17,19H,1-2,4,6-11H2,3H3/b16-15+,17-12+
InChIKeyMWCFKYUASAZGLY-JDWGSQHISA-N
XLogP2.75
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine?
The IUPAC name of 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine (CID 176527953) is 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine.
What is the SMILES notation for 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine?
The canonical SMILES for 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine is [H]/N=C/C(C(=C)C)=C(/N=C)NC1CCN(CCC=C)CC1.
What is the InChIKey of 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine?
The InChIKey is MWCFKYUASAZGLY-JDWGSQHISA-N. The full InChI is InChI=1S/C16H26N4/c1-5-6-9-20-10-7-14(8-11-20)19-16(18-4)15(12-17)13(2)3/h5,12,14,17,19H,1-2,4,6-11H2,3H3/b16-15+,17-12+.
What are the key properties of 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine?
1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine has a molecular weight of 274.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-N-[(1E)-2-methanimidoyl-3-methyl-1-(methylideneamino)buta-1,3-dienyl]piperidin-4-amine is sourced from PubChem (CID 176527953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).