1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

C20H29F3IN3O — CID 109393707

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NCCC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C20H28F3N3O.HI/c1-15(17-4-3-5-18(14-17)20(21,22)23)6-10-25-19(24-2)26-11-7-16-8-12-27-13-9-16;/h3-5,8,14-15H,6-7,9-13H2,1-2H3,(H2,24,25,26);1H
InChIKeyJRAWVSMSJLBZCV-UHFFFAOYSA-N
MW511.37 g/mol
LogP4.72
Rot. Bonds7

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (PubChem CID 109393707) has the molecular formula C20H29F3IN3O and a molecular weight of 511.37 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
PubChem CID109393707
Molecular FormulaC20H29F3IN3O
Molecular Weight511.37 g/mol
Exact Mass511.13
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NCCC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C20H28F3N3O.HI/c1-15(17-4-3-5-18(14-17)20(21,22)23)6-10-25-19(24-2)26-11-7-16-8-12-27-13-9-16;/h3-5,8,14-15H,6-7,9-13H2,1-2H3,(H2,24,25,26);1H
InChIKeyJRAWVSMSJLBZCV-UHFFFAOYSA-N
XLogP4.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109391967
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 109393626
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109393347
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711515
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide
CID 109394792
3-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111711534
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711684
methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111711818
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711728
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391369
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711706

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (CID 109393707) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NCCC(C)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?
The InChIKey is JRAWVSMSJLBZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O.HI/c1-15(17-4-3-5-18(14-17)20(21,22)23)6-10-25-19(24-2)26-11-7-16-8-12-27-13-9-16;/h3-5,8,14-15H,6-7,9-13H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide has a molecular weight of 511.37 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 109393707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).