4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C19H28F3IN4O — CID 110920218

IUPAC4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CC1.I
InChIInChI=1S/C19H27F3N4O.HI/c1-14-4-6-26(7-5-14)18(23)24-13-15-2-3-16(12-17(15)19(20,21)22)25-8-10-27-11-9-25;/h2-3,12,14H,4-11,13H2,1H3,(H2,23,24);1H
InChIKeyRTXXBFMDNSGMCQ-UHFFFAOYSA-N
MW512.36 g/mol
LogP3.71
Rot. Bonds3

About 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 110920218) has the molecular formula C19H28F3IN4O and a molecular weight of 512.36 g/mol. Its IUPAC name is 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID110920218
Molecular FormulaC19H28F3IN4O
Molecular Weight512.36 g/mol
Exact Mass512.13
IUPAC Name4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CC1.I
InChIInChI=1S/C19H27F3N4O.HI/c1-14-4-6-26(7-5-14)18(23)24-13-15-2-3-16(12-17(15)19(20,21)22)25-8-10-27-11-9-25;/h2-3,12,14H,4-11,13H2,1H3,(H2,23,24);1H
InChIKeyRTXXBFMDNSGMCQ-UHFFFAOYSA-N
XLogP3.71
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 53.71
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111069748
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111069713
N'-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111083834
1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 52512397
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111069733
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069706
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069754
1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111069745
4-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919533

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 110920218) is 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CC1.I.
What is the InChIKey of 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is RTXXBFMDNSGMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O.HI/c1-14-4-6-26(7-5-14)18(23)24-13-15-2-3-16(12-17(15)19(20,21)22)25-8-10-27-11-9-25;/h2-3,12,14H,4-11,13H2,1H3,(H2,23,24);1H.
What are the key properties of 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 512.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110920218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).