1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C20H27FN4 — CID 111853724

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C20H27FN4/c1-15-12-16(10-11-18(15)21)13-23-20(22-2)24-14-19(25(3)4)17-8-6-5-7-9-17/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyRYWISCDMDIILIU-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.10
Rot. Bonds6

About 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111853724) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111853724
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C20H27FN4/c1-15-12-16(10-11-18(15)21)13-23-20(22-2)24-14-19(25(3)4)17-8-6-5-7-9-17/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyRYWISCDMDIILIU-UHFFFAOYSA-N
XLogP3.10
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.10
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'}

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Related Compounds

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854309
1-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111132107
1-[2-(diethylamino)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853761
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360615
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111714104
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360614
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111853256
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111755249
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970917

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111853724) is 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(F)c(C)c1)NCC(c1ccccc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is RYWISCDMDIILIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4/c1-15-12-16(10-11-18(15)21)13-23-20(22-2)24-14-19(25(3)4)17-8-6-5-7-9-17/h5-12,19H,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 342.46 g/mol, XLogP of 3.10, 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-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111853724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).