(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide

C20H31N3 — CID 139469997

IUPAC(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide
SMILESC=C/N=C(N/C(=C/C(C)=C(\C)C(=C)C)C(=C)C)\C(C)=C(/C)NC
InChIInChI=1S/C20H31N3/c1-11-22-20(17(8)18(9)21-10)23-19(14(4)5)12-15(6)16(7)13(2)3/h11-12,21H,1-2,4H2,3,5-10H3,(H,22,23)/b16-15+,18-17+,19-12+
InChIKeyKJWVIWHDNOHZHA-TXPPJKEJSA-N
MW313.49 g/mol
LogP5.00
Rot. Bonds7

About (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide

(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide (PubChem CID 139469997) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide
PubChem CID139469997
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide
SMILESC=C/N=C(N/C(=C/C(C)=C(\C)C(=C)C)C(=C)C)\C(C)=C(/C)NC
InChIInChI=1S/C20H31N3/c1-11-22-20(17(8)18(9)21-10)23-19(14(4)5)12-15(6)16(7)13(2)3/h11-12,21H,1-2,4H2,3,5-10H3,(H,22,23)/b16-15+,18-17+,19-12+
InChIKeyKJWVIWHDNOHZHA-TXPPJKEJSA-N
XLogP5.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide?
The IUPAC name of (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide (CID 139469997) is (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide.
What is the SMILES notation for (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide?
The canonical SMILES for (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide is C=C/N=C(N/C(=C/C(C)=C(\C)C(=C)C)C(=C)C)\C(C)=C(/C)NC.
What is the InChIKey of (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide?
The InChIKey is KJWVIWHDNOHZHA-TXPPJKEJSA-N. The full InChI is InChI=1S/C20H31N3/c1-11-22-20(17(8)18(9)21-10)23-19(14(4)5)12-15(6)16(7)13(2)3/h11-12,21H,1-2,4H2,3,5-10H3,(H,22,23)/b16-15+,18-17+,19-12+.
What are the key properties of (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide?
(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide has a molecular weight of 313.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide is sourced from PubChem (CID 139469997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).