4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide

C22H30F3N3O — CID 155353320

IUPAC4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
SMILESC=N/C(=N\OCC1CCCN1)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H30F3N3O/c1-26-21(28-29-15-19-8-5-13-27-19)18-12-11-17(20(14-18)22(23,24)25)10-9-16-6-3-2-4-7-16/h11-12,14,16,19,27H,1-10,13,15H2/b28-21-
InChIKeyNDFYFGRMHQDNEI-HFTWOUSFSA-N
MW409.50 g/mol
LogP5.35
Rot. Bonds7

About 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide

4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 155353320) has the molecular formula C22H30F3N3O and a molecular weight of 409.50 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID155353320
Molecular FormulaC22H30F3N3O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
SMILESC=N/C(=N\OCC1CCCN1)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H30F3N3O/c1-26-21(28-29-15-19-8-5-13-27-19)18-12-11-17(20(14-18)22(23,24)25)10-9-16-6-3-2-4-7-16/h11-12,14,16,19,27H,1-10,13,15H2/b28-21-
InChIKeyNDFYFGRMHQDNEI-HFTWOUSFSA-N
XLogP5.35
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 155353285
1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene
CID 140927077
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine
CID 117435551
4-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 104955156
4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981
2-chloro-4-(piperidin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117473840
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 62348975
2-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 23339323
N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]acetamide
CID 69016004

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide (CID 155353320) is 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide is C=N/C(=N\OCC1CCCN1)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is NDFYFGRMHQDNEI-HFTWOUSFSA-N. The full InChI is InChI=1S/C22H30F3N3O/c1-26-21(28-29-15-19-8-5-13-27-19)18-12-11-17(20(14-18)22(23,24)25)10-9-16-6-3-2-4-7-16/h11-12,14,16,19,27H,1-10,13,15H2/b28-21-.
What are the key properties of 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 409.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 155353320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).