N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide

C30H37F2N3 — CID 166877063

IUPACN'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide
SMILESC=C/C(=C\CC)N/C(C)=N/C=C(\C=C)c1ccc(CC(=C)NC(=C/C)/C=C(\C=C)C(C)(F)F)cc1
InChIInChI=1S/C30H37F2N3/c1-9-14-28(12-4)35-23(7)33-21-25(10-2)26-17-15-24(16-18-26)19-22(6)34-29(13-5)20-27(11-3)30(8,31)32/h10-18,20-21,34H,2-4,6,9,19H2,1,5,7-8H3,(H,33,35)/b25-21+,27-20+,28-14+,29-13+
InChIKeyGXJWUXUDRILPLY-SYNWKJFZSA-N
MW477.64 g/mol
LogP8.02
Rot. Bonds13

About N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide

N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide (PubChem CID 166877063) has the molecular formula C30H37F2N3 and a molecular weight of 477.64 g/mol. Its IUPAC name is N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide
PubChem CID166877063
Molecular FormulaC30H37F2N3
Molecular Weight477.64 g/mol
Exact Mass477.30
IUPAC NameN'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide
SMILESC=C/C(=C\CC)N/C(C)=N/C=C(\C=C)c1ccc(CC(=C)NC(=C/C)/C=C(\C=C)C(C)(F)F)cc1
InChIInChI=1S/C30H37F2N3/c1-9-14-28(12-4)35-23(7)33-21-25(10-2)26-17-15-24(16-18-26)19-22(6)34-29(13-5)20-27(11-3)30(8,31)32/h10-18,20-21,34H,2-4,6,9,19H2,1,5,7-8H3,(H,33,35)/b25-21+,27-20+,28-14+,29-13+
InChIKeyGXJWUXUDRILPLY-SYNWKJFZSA-N
XLogP8.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 58.02
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'}

Analyze N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide with MolForge

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Related Compounds

1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium
CID 69043661
N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide
CID 89270664
N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine
CID 118656314
(E)-N-(1-aminoethylidene)-4-methyl-3-[4-(trifluoromethyl)phenyl]-N'-(2,2,4-trimethylpentyl)hex-2-enimidamide
CID 123445057
6-ethylidene-5-(2-fluorobut-2-enylidene)-2-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
CID 123488425
(E)-N-(1-aminoethylidene)-N'-(2,2,4,4-tetramethylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enimidamide
CID 123619177
(2E)-N'-ethenyl-2-[4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-N-pent-1-en-2-ylethanimidamide
CID 129169796
5,5,5-trifluoro-N'-[(4-methylphenyl)methyl]-N-prop-2-enylpentanimidamide
CID 130182386
(1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine
CID 130374190
N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide
CID 134569053
2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4,5-triamine
CID 136338398
2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-diamine
CID 136355177

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide?
The IUPAC name of N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide (CID 166877063) is N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide.
What is the SMILES notation for N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide?
The canonical SMILES for N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide is C=C/C(=C\CC)N/C(C)=N/C=C(\C=C)c1ccc(CC(=C)NC(=C/C)/C=C(\C=C)C(C)(F)F)cc1.
What is the InChIKey of N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide?
The InChIKey is GXJWUXUDRILPLY-SYNWKJFZSA-N. The full InChI is InChI=1S/C30H37F2N3/c1-9-14-28(12-4)35-23(7)33-21-25(10-2)26-17-15-24(16-18-26)19-22(6)34-29(13-5)20-27(11-3)30(8,31)32/h10-18,20-21,34H,2-4,6,9,19H2,1,5,7-8H3,(H,33,35)/b25-21+,27-20+,28-14+,29-13+.
What are the key properties of N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide?
N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide has a molecular weight of 477.64 g/mol, XLogP of 8.02, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide is sourced from PubChem (CID 166877063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).