4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide

C24H32F3N3O2 — CID 155353285

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
SMILESC=N/C(=N\OCC1CCCN1)c1ccc(OC/C=C(\C)CCC=C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C24H32F3N3O2/c1-17(2)7-5-8-18(3)12-14-31-22-11-10-19(15-21(22)24(25,26)27)23(28-4)30-32-16-20-9-6-13-29-20/h7,10-12,15,20,29H,4-6,8-9,13-14,16H2,1-3H3/b18-12+,30-23-
InChIKeyKYKDOSUHNLAHRY-ZXNCSDEWSA-N
MW451.53 g/mol
LogP5.91
Rot. Bonds10

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 155353285) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID155353285
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
SMILESC=N/C(=N\OCC1CCCN1)c1ccc(OC/C=C(\C)CCC=C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C24H32F3N3O2/c1-17(2)7-5-8-18(3)12-14-31-22-11-10-19(15-21(22)24(25,26)27)23(28-4)30-32-16-20-9-6-13-29-20/h7,10-12,15,20,29H,4-6,8-9,13-14,16H2,1-3H3/b18-12+,30-23-
InChIKeyKYKDOSUHNLAHRY-ZXNCSDEWSA-N
XLogP5.91
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 155353127
4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 155353320
N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]acetamide
CID 69016004
2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 117401448
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981
[4-(3-methylbut-2-enoxy)-3-(trifluoromethyl)phenyl]methanol
CID 55204148
2-(3-methylbut-2-enoxymethyl)pyrrolidine
CID 62332849
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
2-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 23339323
2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84806173
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide (CID 155353285) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide is C=N/C(=N\OCC1CCCN1)c1ccc(OC/C=C(\C)CCC=C(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is KYKDOSUHNLAHRY-ZXNCSDEWSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-17(2)7-5-8-18(3)12-14-31-22-11-10-19(15-21(22)24(25,26)27)23(28-4)30-32-16-20-9-6-13-29-20/h7,10-12,15,20,29H,4-6,8-9,13-14,16H2,1-3H3/b18-12+,30-23-.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 451.53 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 155353285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).