N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine

C16H28N4 — CID 138511887

IUPACN'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine
SMILESC=CC(/C=C\N(C)CNCC1CCNCC1)=C(/C)N=C
InChIInChI=1S/C16H28N4/c1-5-16(14(2)17-3)8-11-20(4)13-19-12-15-6-9-18-10-7-15/h5,8,11,15,18-19H,1,3,6-7,9-10,12-13H2,2,4H3/b11-8-,16-14+
InChIKeyHTSJAGHULHMEGF-SLEQVBRZSA-N
MW276.43 g/mol
LogP2.14
Rot. Bonds8

About N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine

N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine (PubChem CID 138511887) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine.

Molecular Properties

Compound NameN'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine
PubChem CID138511887
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC NameN'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine
SMILESC=CC(/C=C\N(C)CNCC1CCNCC1)=C(/C)N=C
InChIInChI=1S/C16H28N4/c1-5-16(14(2)17-3)8-11-20(4)13-19-12-15-6-9-18-10-7-15/h5,8,11,15,18-19H,1,3,6-7,9-10,12-13H2,2,4H3/b11-8-,16-14+
InChIKeyHTSJAGHULHMEGF-SLEQVBRZSA-N
XLogP2.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine?
The IUPAC name of N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine (CID 138511887) is N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine.
What is the SMILES notation for N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine?
The canonical SMILES for N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine is C=CC(/C=C\N(C)CNCC1CCNCC1)=C(/C)N=C.
What is the InChIKey of N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine?
The InChIKey is HTSJAGHULHMEGF-SLEQVBRZSA-N. The full InChI is InChI=1S/C16H28N4/c1-5-16(14(2)17-3)8-11-20(4)13-19-12-15-6-9-18-10-7-15/h5,8,11,15,18-19H,1,3,6-7,9-10,12-13H2,2,4H3/b11-8-,16-14+.
What are the key properties of N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine?
N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine has a molecular weight of 276.43 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z,3E)-3-ethenyl-4-(methylideneamino)penta-1,3-dienyl]-N'-methyl-N-(piperidin-4-ylmethyl)methanediamine is sourced from PubChem (CID 138511887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).