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

C21H29FN4O — CID 111828023

IUPAC1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(F)c(CN(C)C)c1
InChIInChI=1S/C21H29FN4O/c1-23-21(24-12-11-16-5-8-19(27-4)9-6-16)25-14-17-7-10-20(22)18(13-17)15-26(2)3/h5-10,13H,11-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyJULJXWMFAYOEIN-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.80
Rot. Bonds8

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

1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111828023) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111828023
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(F)c(CN(C)C)c1
InChIInChI=1S/C21H29FN4O/c1-23-21(24-12-11-16-5-8-19(27-4)9-6-16)25-14-17-7-10-20(22)18(13-17)15-26(2)3/h5-10,13H,11-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyJULJXWMFAYOEIN-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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-(4-chlorophenyl)ethyl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111828536
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170811
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111831995
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111831601
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111831061
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182542
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111828320
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170488
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170919
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111761561
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (CID 111828023) is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(F)c(CN(C)C)c1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is JULJXWMFAYOEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-23-21(24-12-11-16-5-8-19(27-4)9-6-16)25-14-17-7-10-20(22)18(13-17)15-26(2)3/h5-10,13H,11-12,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 372.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111828023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).