3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine

C25H39FN2 — CID 130285114

IUPAC3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
SMILESC=CNCC(CC)C(=C)NC(=C)/C=C(C)/C(/C=C/CCC(C)(C)F)=C/C=C\C
InChIInChI=1S/C25H39FN2/c1-9-12-15-24(16-13-14-17-25(7,8)26)20(4)18-21(5)28-22(6)23(10-2)19-27-11-3/h9,11-13,15-16,18,23,27-28H,3,5-6,10,14,17,19H2,1-2,4,7-8H3/b12-9-,16-13+,20-18+,24-15+
InChIKeyMGFMAZRCTLSGEF-UGUYWYTBSA-N
MW386.60 g/mol
LogP6.90
Rot. Bonds14

About 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine

3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine (PubChem CID 130285114) has the molecular formula C25H39FN2 and a molecular weight of 386.60 g/mol. Its IUPAC name is 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
PubChem CID130285114
Molecular FormulaC25H39FN2
Molecular Weight386.60 g/mol
Exact Mass386.31
IUPAC Name3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
SMILESC=CNCC(CC)C(=C)NC(=C)/C=C(C)/C(/C=C/CCC(C)(C)F)=C/C=C\C
InChIInChI=1S/C25H39FN2/c1-9-12-15-24(16-13-14-17-25(7,8)26)20(4)18-21(5)28-22(6)23(10-2)19-27-11-3/h9,11-13,15-16,18,23,27-28H,3,5-6,10,14,17,19H2,1-2,4,7-8H3/b12-9-,16-13+,20-18+,24-15+
InChIKeyMGFMAZRCTLSGEF-UGUYWYTBSA-N
XLogP6.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
N-[(5Z,6E)-3-[(E)-6-amino-6-fluoro-5-methylhex-5-en-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085395
(E)-N-ethyl-1-[(2S,6S)-6-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-3-methylidene-2,6-dihydro-1H-pyridin-2-yl]-N-methylbut-2-en-2-amine
CID 89789243
N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine
CID 126583206
(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine
CID 126586993
(1Z,4Z)-1-N-[(3E)-4,5-dimethyl-3-prop-1-en-2-ylhexa-1,3-dien-2-yl]-6,6,6-trifluoro-5-N,5-N-dimethyl-2-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]hexa-1,4-diene-1,3,5-triamine
CID 130243388
5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine
CID 130389473
(3E,5Z)-6-N-(1-cyclopropylpropyl)-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187781
6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine
CID 134478957
(2E,4Z)-N-[(3Z,5E)-5-fluoroocta-3,5,7-trienyl]-4-propan-2-ylhepta-2,4-dien-6-yn-3-amine
CID 135269196
(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine
CID 137465227
(1E,3E,5E)-3-N-[(2E,4E)-3,4-difluorohepta-2,4,6-trienyl]-1-N-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)hepta-1,3,5-triene-1,3-diamine
CID 138711347

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine?
The IUPAC name of 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine (CID 130285114) is 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine.
What is the SMILES notation for 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine?
The canonical SMILES for 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine is C=CNCC(CC)C(=C)NC(=C)/C=C(C)/C(/C=C/CCC(C)(C)F)=C/C=C\C.
What is the InChIKey of 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine?
The InChIKey is MGFMAZRCTLSGEF-UGUYWYTBSA-N. The full InChI is InChI=1S/C25H39FN2/c1-9-12-15-24(16-13-14-17-25(7,8)26)20(4)18-21(5)28-22(6)23(10-2)19-27-11-3/h9,11-13,15-16,18,23,27-28H,3,5-6,10,14,17,19H2,1-2,4,7-8H3/b12-9-,16-13+,20-18+,24-15+.
What are the key properties of 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine?
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine has a molecular weight of 386.60 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine is sourced from PubChem (CID 130285114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).