2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide

C16H24F3IN4O — CID 111069713

IUPAC2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C16H23F3N4O.HI/c1-2-5-21-15(20)22-11-12-3-4-13(10-14(12)16(17,18)19)23-6-8-24-9-7-23;/h3-4,10H,2,5-9,11H2,1H3,(H3,20,21,22);1H
InChIKeyZHTRXGHQRKVJNI-UHFFFAOYSA-N
MW472.29 g/mol
LogP2.97
Rot. Bonds5

About 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide

2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide (PubChem CID 111069713) has the molecular formula C16H24F3IN4O and a molecular weight of 472.29 g/mol. Its IUPAC name is 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
PubChem CID111069713
Molecular FormulaC16H24F3IN4O
Molecular Weight472.29 g/mol
Exact Mass472.09
IUPAC Name2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C16H23F3N4O.HI/c1-2-5-21-15(20)22-11-12-3-4-13(10-14(12)16(17,18)19)23-6-8-24-9-7-23;/h3-4,10H,2,5-9,11H2,1H3,(H3,20,21,22);1H
InChIKeyZHTRXGHQRKVJNI-UHFFFAOYSA-N
XLogP2.97
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
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

1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069706
1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111069733
1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 52512397
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111069745
1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069754
4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920218
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111095787
3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111069748
2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365277

Frequently Asked Questions

What is the IUPAC name of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide (CID 111069713) is 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F.I.
What is the InChIKey of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The InChIKey is ZHTRXGHQRKVJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O.HI/c1-2-5-21-15(20)22-11-12-3-4-13(10-14(12)16(17,18)19)23-6-8-24-9-7-23;/h3-4,10H,2,5-9,11H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide has a molecular weight of 472.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111069713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).