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

C20H27FN4O — CID 111876235

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C20H27FN4O/c1-22-20(23-13-15-6-5-7-17(21)12-15)24-14-19(25(2)3)16-8-10-18(26-4)11-9-16/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyHHTHCEFKHCSPGI-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.80
Rot. Bonds7

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

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111876235) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111876235
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C20H27FN4O/c1-22-20(23-13-15-6-5-7-17(21)12-15)24-14-19(25(2)3)16-8-10-18(26-4)11-9-16/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyHHTHCEFKHCSPGI-UHFFFAOYSA-N
XLogP2.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.80
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-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251527
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176579
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854309
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250534
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229197
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309671
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86912656
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216033

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (CID 111876235) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccc(F)c1)NCC(c1ccc(OC)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is HHTHCEFKHCSPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-22-20(23-13-15-6-5-7-17(21)12-15)24-14-19(25(2)3)16-8-10-18(26-4)11-9-16/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 358.46 g/mol, XLogP of 2.80, 7 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-[(3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111876235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).