1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C20H32F2IN3O — CID 111623835

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c(F)cccc1F)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C20H31F2N3O.HI/c1-20(2,3)18-14(7-6-12-26-18)13-25-19(23-4)24-11-10-15-16(21)8-5-9-17(15)22;/h5,8-9,14,18H,6-7,10-13H2,1-4H3,(H2,23,24,25);1H
InChIKeyMIDQZWRWCPTWMZ-UHFFFAOYSA-N
MW495.40 g/mol
LogP4.13
Rot. Bonds5

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111623835) has the molecular formula C20H32F2IN3O and a molecular weight of 495.40 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111623835
Molecular FormulaC20H32F2IN3O
Molecular Weight495.40 g/mol
Exact Mass495.16
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c(F)cccc1F)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C20H31F2N3O.HI/c1-20(2,3)18-14(7-6-12-26-18)13-25-19(23-4)24-11-10-15-16(21)8-5-9-17(15)22;/h5,8-9,14,18H,6-7,10-13H2,1-4H3,(H2,23,24,25);1H
InChIKeyMIDQZWRWCPTWMZ-UHFFFAOYSA-N
XLogP4.13
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.13
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'}

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Related Compounds

N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111622760
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111623741
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111623231
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111623661
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111623636
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111623671
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002
1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
CID 111428538
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111622941
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111566639

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111623835) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1c(F)cccc1F)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MIDQZWRWCPTWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O.HI/c1-20(2,3)18-14(7-6-12-26-18)13-25-19(23-4)24-11-10-15-16(21)8-5-9-17(15)22;/h5,8-9,14,18H,6-7,10-13H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 495.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111623835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).