(E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide

C26H36F2N2O2 — CID 144756920

IUPAC(E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide
SMILESC=C/N=C(C(=O)NC(c1cccc(OCC)c1)C1(C)CCCCC1)\C(C)=C(/C)C(C)(F)F
InChIInChI=1S/C26H36F2N2O2/c1-7-29-22(18(3)19(4)26(6,27)28)24(31)30-23(25(5)15-10-9-11-16-25)20-13-12-14-21(17-20)32-8-2/h7,12-14,17,23H,1,8-11,15-16H2,2-6H3,(H,30,31)/b19-18+,29-22+
InChIKeyQLGLUCNNYURWDM-NMEBLIJDSA-N
MW446.58 g/mol
LogP6.79
Rot. Bonds9

About (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide

(E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide (PubChem CID 144756920) has the molecular formula C26H36F2N2O2 and a molecular weight of 446.58 g/mol. Its IUPAC name is (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide.

Molecular Properties

Compound Name(E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide
PubChem CID144756920
Molecular FormulaC26H36F2N2O2
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide
SMILESC=C/N=C(C(=O)NC(c1cccc(OCC)c1)C1(C)CCCCC1)\C(C)=C(/C)C(C)(F)F
InChIInChI=1S/C26H36F2N2O2/c1-7-29-22(18(3)19(4)26(6,27)28)24(31)30-23(25(5)15-10-9-11-16-25)20-13-12-14-21(17-20)32-8-2/h7,12-14,17,23H,1,8-11,15-16H2,2-6H3,(H,30,31)/b19-18+,29-22+
InChIKeyQLGLUCNNYURWDM-NMEBLIJDSA-N
XLogP6.79
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide with MolForge

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Related Compounds

1-(3-ethoxyphenyl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 105022410
N-[(3-ethoxyphenyl)-(2-methyloxan-2-yl)methyl]propan-1-amine
CID 80685124
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
(1-ethoxycyclopentyl)-(3-ethoxyphenyl)methanol
CID 116753198
(3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171241497
3-ethoxy-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 111446107
1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120539178
2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
CID 143482723
N-[3-hydroxy-3-[3-[(1-methylcyclohexyl)methoxy]phenyl]propyl]acetamide
CID 130372959
methyl 2-(3-ethoxyphenyl)-3-oxobutanoate
CID 112512277
(2S)-N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-(methylamino)propanamide
CID 125458965
ethyl 2-(3-ethoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353489

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide?
The IUPAC name of (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide (CID 144756920) is (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide.
What is the SMILES notation for (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide?
The canonical SMILES for (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide is C=C/N=C(C(=O)NC(c1cccc(OCC)c1)C1(C)CCCCC1)\C(C)=C(/C)C(C)(F)F.
What is the InChIKey of (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide?
The InChIKey is QLGLUCNNYURWDM-NMEBLIJDSA-N. The full InChI is InChI=1S/C26H36F2N2O2/c1-7-29-22(18(3)19(4)26(6,27)28)24(31)30-23(25(5)15-10-9-11-16-25)20-13-12-14-21(17-20)32-8-2/h7,12-14,17,23H,1,8-11,15-16H2,2-6H3,(H,30,31)/b19-18+,29-22+.
What are the key properties of (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide?
(E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide has a molecular weight of 446.58 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide is sourced from PubChem (CID 144756920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).