1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

C21H29FN4O — CID 111229197

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C21H29FN4O/c1-23-21(24-14-13-16-5-9-18(22)10-6-16)25-15-20(26(2)3)17-7-11-19(27-4)12-8-17/h5-12,20H,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyGEOZNXTZAPRWCC-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.84
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111229197) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111229197
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C21H29FN4O/c1-23-21(24-14-13-16-5-9-18(22)10-6-16)25-15-20(26(2)3)17-7-11-19(27-4)12-8-17/h5-12,20H,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyGEOZNXTZAPRWCC-UHFFFAOYSA-N
XLogP2.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229202
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251527
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876235
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854309
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 45001828
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894724
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)pentanamide
CID 110302068
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248700
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216033
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001942

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111229197) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1)NCC(c1ccc(OC)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is GEOZNXTZAPRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-23-21(24-14-13-16-5-9-18(22)10-6-16)25-15-20(26(2)3)17-7-11-19(27-4)12-8-17/h5-12,20H,13-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 372.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111229197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).