(3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine

C26H36F2N2 — CID 130340774

IUPAC(3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine
SMILES[H]/N=C(/C(=C)/C=C(NC(C)CC1CCCCCC1)/C(F)=C\C)c1cc(C)cc(F)c1C
InChIInChI=1S/C26H36F2N2/c1-6-23(27)25(30-19(4)16-21-11-9-7-8-10-12-21)15-18(3)26(29)22-13-17(2)14-24(28)20(22)5/h6,13-15,19,21,29-30H,3,7-12,16H2,1-2,4-5H3/b23-6-,25-15+,29-26-
InChIKeyMMPLTUBDAHHIOR-UPFWAAIMSA-N
MW414.58 g/mol
LogP7.46
Rot. Bonds8

About (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine

(3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine (PubChem CID 130340774) has the molecular formula C26H36F2N2 and a molecular weight of 414.58 g/mol. Its IUPAC name is (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine
PubChem CID130340774
Molecular FormulaC26H36F2N2
Molecular Weight414.58 g/mol
Exact Mass414.28
IUPAC Name(3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine
SMILES[H]/N=C(/C(=C)/C=C(NC(C)CC1CCCCCC1)/C(F)=C\C)c1cc(C)cc(F)c1C
InChIInChI=1S/C26H36F2N2/c1-6-23(27)25(30-19(4)16-21-11-9-7-8-10-12-21)15-18(3)26(29)22-13-17(2)14-24(28)20(22)5/h6,13-15,19,21,29-30H,3,7-12,16H2,1-2,4-5H3/b23-6-,25-15+,29-26-
InChIKeyMMPLTUBDAHHIOR-UPFWAAIMSA-N
XLogP7.46
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile
CID 90740751
N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine
CID 129275940
2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride
CID 134555732
4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine
CID 139439401
(3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane
CID 143133287
3-[[(Z)-6,6-difluorohept-2-en-3-yl]iminomethyl]-N-[1-[2-(3-methylphenyl)cyclopropyl]ethenyl]but-3-en-2-amine;ethane
CID 144096659
2,2-difluorobutane;ethane;(Z,6Z)-6-ethylidene-N-[(3S)-4-(4-fluoro-2,6-dimethylphenyl)-3-methylbut-1-en-2-yl]-3-methylidenenon-4-en-2-amine
CID 144096746
N-[3-[5-(3-fluorophenyl)-2-methylphenyl]-3-iminoprop-1-en-2-yl]-1-methylpiperidin-4-amine
CID 144928869
3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine
CID 144929094
N-[3-[5-(3,5-difluorophenyl)-2-methylphenyl]-3-iminoprop-1-en-2-yl]-1-methylpiperidin-4-amine
CID 144929164
N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 144929304
N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-iminoprop-1-en-2-yl]cyclopropanamine
CID 144929383

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine (CID 130340774) is (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine is [H]/N=C(/C(=C)/C=C(NC(C)CC1CCCCCC1)/C(F)=C\C)c1cc(C)cc(F)c1C.
What is the InChIKey of (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine?
The InChIKey is MMPLTUBDAHHIOR-UPFWAAIMSA-N. The full InChI is InChI=1S/C26H36F2N2/c1-6-23(27)25(30-19(4)16-21-11-9-7-8-10-12-21)15-18(3)26(29)22-13-17(2)14-24(28)20(22)5/h6,13-15,19,21,29-30H,3,7-12,16H2,1-2,4-5H3/b23-6-,25-15+,29-26-.
What are the key properties of (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine?
(3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine has a molecular weight of 414.58 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(1-cycloheptylpropan-2-yl)-5-fluoro-2-(3-fluoro-2,5-dimethylbenzenecarboximidoyl)hepta-1,3,5-trien-4-amine is sourced from PubChem (CID 130340774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).