1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H28F3IN4O — CID 111597841

IUPAC1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCC1CCN(CCCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)CC1.I
InChIInChI=1S/C18H27F3N4O.HI/c1-14-7-11-25(12-8-14)10-2-9-23-17(22)24-13-15-3-5-16(6-4-15)26-18(19,20)21;/h3-6,14H,2,7-13H2,1H3,(H3,22,23,24);1H
InChIKeyQVDIYTNDZPCGBB-UHFFFAOYSA-N
MW500.35 g/mol
LogP3.73
Rot. Bonds7

About 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111597841) has the molecular formula C18H28F3IN4O and a molecular weight of 500.35 g/mol. Its IUPAC name is 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111597841
Molecular FormulaC18H28F3IN4O
Molecular Weight500.35 g/mol
Exact Mass500.13
IUPAC Name1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCC1CCN(CCCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)CC1.I
InChIInChI=1S/C18H27F3N4O.HI/c1-14-7-11-25(12-8-14)10-2-9-23-17(22)24-13-15-3-5-16(6-4-15)26-18(19,20)21;/h3-6,14H,2,7-13H2,1H3,(H3,22,23,24);1H
InChIKeyQVDIYTNDZPCGBB-UHFFFAOYSA-N
XLogP3.73
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599011
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111803755
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599059
1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
CID 22500411
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599056
N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111599505
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597986

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111597841) is 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CC1CCN(CCCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)CC1.I.
What is the InChIKey of 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QVDIYTNDZPCGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O.HI/c1-14-7-11-25(12-8-14)10-2-9-23-17(22)24-13-15-3-5-16(6-4-15)26-18(19,20)21;/h3-6,14H,2,7-13H2,1H3,(H3,22,23,24);1H.
What are the key properties of 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 500.35 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111597841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).