acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine

C30H43FN4 — CID 153337095

IUPACacetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine
SMILESC#C.C=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(F)cc(C(C)(C)/C=N\NC)c1
InChIInChI=1S/C28H41FN4.C2H2/c1-8-27(10-9-21(2)15-23-11-13-33(7)14-12-23)32-22(3)16-24-17-25(19-26(29)18-24)28(4,5)20-31-30-6;1-2/h8-10,17-20,23,30,32H,1,3,11-16H2,2,4-7H3;1-2H/b21-9+,27-10+,31-20-;
InChIKeyBHKJAOPDSIFZCY-ACDHQLSPSA-N
MW478.70 g/mol
LogP5.95
Rot. Bonds11

About acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine

acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine (PubChem CID 153337095) has the molecular formula C30H43FN4 and a molecular weight of 478.70 g/mol. Its IUPAC name is acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Nameacetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine
PubChem CID153337095
Molecular FormulaC30H43FN4
Molecular Weight478.70 g/mol
Exact Mass478.35
IUPAC Nameacetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine
SMILESC#C.C=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(F)cc(C(C)(C)/C=N\NC)c1
InChIInChI=1S/C28H41FN4.C2H2/c1-8-27(10-9-21(2)15-23-11-13-33(7)14-12-23)32-22(3)16-24-17-25(19-26(29)18-24)28(4,5)20-31-30-6;1-2/h8-10,17-20,23,30,32H,1,3,11-16H2,2,4-7H3;1-2H/b21-9+,27-10+,31-20-;
InChIKeyBHKJAOPDSIFZCY-ACDHQLSPSA-N
XLogP5.95
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine with MolForge

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Related Compounds

(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine
CID 153337096
acetylene;4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline
CID 153337109
4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline
CID 153337110

Frequently Asked Questions

What is the IUPAC name of acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine?
The IUPAC name of acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine (CID 153337095) is acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine.
What is the SMILES notation for acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine?
The canonical SMILES for acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine is C#C.C=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(F)cc(C(C)(C)/C=N\NC)c1.
What is the InChIKey of acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine?
The InChIKey is BHKJAOPDSIFZCY-ACDHQLSPSA-N. The full InChI is InChI=1S/C28H41FN4.C2H2/c1-8-27(10-9-21(2)15-23-11-13-33(7)14-12-23)32-22(3)16-24-17-25(19-26(29)18-24)28(4,5)20-31-30-6;1-2/h8-10,17-20,23,30,32H,1,3,11-16H2,2,4-7H3;1-2H/b21-9+,27-10+,31-20-;.
What are the key properties of acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine?
acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 478.70 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 153337095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).