1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C20H27F2IN4 — CID 111361970

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCC(c1cccc(F)c1)N(C)C.I
InChIInChI=1S/C20H26F2N4.HI/c1-23-20(24-12-11-15-7-4-5-10-18(15)22)25-14-19(26(2)3)16-8-6-9-17(21)13-16;/h4-10,13,19H,11-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyQIGRVXFGEWTSMZ-UHFFFAOYSA-N
MW488.36 g/mol
LogP3.59
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111361970) has the molecular formula C20H27F2IN4 and a molecular weight of 488.36 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111361970
Molecular FormulaC20H27F2IN4
Molecular Weight488.36 g/mol
Exact Mass488.12
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCC(c1cccc(F)c1)N(C)C.I
InChIInChI=1S/C20H26F2N4.HI/c1-23-20(24-12-11-15-7-4-5-10-18(15)22)25-14-19(26(2)3)16-8-6-9-17(21)13-16;/h4-10,13,19H,11-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyQIGRVXFGEWTSMZ-UHFFFAOYSA-N
XLogP3.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 53.59
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-(furan-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361226
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111239502
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111239503
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409232
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 46419114
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111563861
1-[2-(2-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111362250
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361404
1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409114
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713948
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111361970) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1F)NCC(c1cccc(F)c1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QIGRVXFGEWTSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4.HI/c1-23-20(24-12-11-15-7-4-5-10-18(15)22)25-14-19(26(2)3)16-8-6-9-17(21)13-16;/h4-10,13,19H,11-12,14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111361970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).