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

C19H27F3N4O — CID 111069748

IUPAC3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/Cc2ccc(N3CCOCC3)cc2C(F)(F)F)C1
InChIInChI=1S/C19H27F3N4O/c1-14-3-2-6-26(13-14)18(23)24-12-15-4-5-16(11-17(15)19(20,21)22)25-7-9-27-10-8-25/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H2,23,24)
InChIKeyVDWOJFCHJQNUSX-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.09
Rot. Bonds3

About 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide

3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 111069748) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
PubChem CID111069748
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/Cc2ccc(N3CCOCC3)cc2C(F)(F)F)C1
InChIInChI=1S/C19H27F3N4O/c1-14-3-2-6-26(13-14)18(23)24-12-15-4-5-16(11-17(15)19(20,21)22)25-7-9-27-10-8-25/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H2,23,24)
InChIKeyVDWOJFCHJQNUSX-UHFFFAOYSA-N
XLogP3.09
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.09
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'}

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Related Compounds

4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920218
3-methyl-N'-[(2-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 111063224
1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 52512397
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069754
1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069706
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-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
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
N'-[(2,4-dimethylphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111051628
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide (CID 111069748) is 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/Cc2ccc(N3CCOCC3)cc2C(F)(F)F)C1.
What is the InChIKey of 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is VDWOJFCHJQNUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-14-3-2-6-26(13-14)18(23)24-12-15-4-5-16(11-17(15)19(20,21)22)25-7-9-27-10-8-25/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H2,23,24).
What are the key properties of 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide?
3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 384.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111069748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).