N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide

C20H31FN4 — CID 143345270

IUPACN-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide
SMILESC=C/C(C)=C(F)\C=C/C(C)CNC(=C)/C(CC)=N/C=N/CC(=C)NC
InChIInChI=1S/C20H31FN4/c1-8-16(4)19(21)11-10-15(3)12-24-18(6)20(9-2)25-14-23-13-17(5)22-7/h8,10-11,14-15,22,24H,1,5-6,9,12-13H2,2-4,7H3/b11-10-,19-16+,23-14+,25-20+
InChIKeyUJYIWOYCVRMSSD-ORSKKUFWSA-N
MW346.49 g/mol
LogP4.32
Rot. Bonds12

About N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide

N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide (PubChem CID 143345270) has the molecular formula C20H31FN4 and a molecular weight of 346.49 g/mol. Its IUPAC name is N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide.

Molecular Properties

Compound NameN-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide
PubChem CID143345270
Molecular FormulaC20H31FN4
Molecular Weight346.49 g/mol
Exact Mass346.25
IUPAC NameN-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide
SMILESC=C/C(C)=C(F)\C=C/C(C)CNC(=C)/C(CC)=N/C=N/CC(=C)NC
InChIInChI=1S/C20H31FN4/c1-8-16(4)19(21)11-10-15(3)12-24-18(6)20(9-2)25-14-23-13-17(5)22-7/h8,10-11,14-15,22,24H,1,5-6,9,12-13H2,2-4,7H3/b11-10-,19-16+,23-14+,25-20+
InChIKeyUJYIWOYCVRMSSD-ORSKKUFWSA-N
XLogP4.32
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide?
The IUPAC name of N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide (CID 143345270) is N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide.
What is the SMILES notation for N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide?
The canonical SMILES for N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide is C=C/C(C)=C(F)\C=C/C(C)CNC(=C)/C(CC)=N/C=N/CC(=C)NC.
What is the InChIKey of N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide?
The InChIKey is UJYIWOYCVRMSSD-ORSKKUFWSA-N. The full InChI is InChI=1S/C20H31FN4/c1-8-16(4)19(21)11-10-15(3)12-24-18(6)20(9-2)25-14-23-13-17(5)22-7/h8,10-11,14-15,22,24H,1,5-6,9,12-13H2,2-4,7H3/b11-10-,19-16+,23-14+,25-20+.
What are the key properties of N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide?
N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide has a molecular weight of 346.49 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3Z,5E)-5-fluoro-2,6-dimethylocta-3,5,7-trienyl]amino]pent-1-en-3-ylidene]-N'-[2-(methylamino)prop-2-enyl]methanimidamide is sourced from PubChem (CID 143345270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).