1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

C20H28FIN4 — CID 111360614

IUPAC1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C20H27FN4.HI/c1-15-7-5-6-8-17(15)13-23-20(22-2)24-14-19(25(3)4)16-9-11-18(21)12-10-16;/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyMTXISEORJKSTKP-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.72
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111360614) has the molecular formula C20H28FIN4 and a molecular weight of 470.37 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111360614
Molecular FormulaC20H28FIN4
Molecular Weight470.37 g/mol
Exact Mass470.13
IUPAC Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C20H27FN4.HI/c1-15-7-5-6-8-17(15)13-23-20(22-2)24-14-19(25(3)4)16-9-11-18(21)12-10-16;/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyMTXISEORJKSTKP-UHFFFAOYSA-N
XLogP3.72
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.72
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'}

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Related Compounds

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360615
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111865047
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359011
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111755256
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216033
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111867853
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248700
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359913
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853724
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251527
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894724

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111360614) is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1C)NCC(c1ccc(F)cc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MTXISEORJKSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4.HI/c1-15-7-5-6-8-17(15)13-23-20(22-2)24-14-19(25(3)4)16-9-11-18(21)12-10-16;/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 470.37 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).