1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C21H29FN4O2 — CID 109460452

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N(C)C)c(F)c1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H29FN4O2/c1-23-21(24-15-16-9-10-20(26(2)3)19(22)13-16)25-17-7-5-8-18(14-17)28-12-6-11-27-4/h5,7-10,13-14H,6,11-12,15H2,1-4H3,(H2,23,24,25)
InChIKeyWMVCKQGECBERKA-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.49
Rot. Bonds9

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109460452) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109460452
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N(C)C)c(F)c1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H29FN4O2/c1-23-21(24-15-16-9-10-20(26(2)3)19(22)13-16)25-17-7-5-8-18(14-17)28-12-6-11-27-4/h5,7-10,13-14H,6,11-12,15H2,1-4H3,(H2,23,24,25)
InChIKeyWMVCKQGECBERKA-UHFFFAOYSA-N
XLogP3.49
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460428
1-[3-(3-methoxypropoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 109459978
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 109460271
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
2-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109462173
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109460103
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462449
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461213
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461216

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109460452) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is C/N=C(\NCc1ccc(N(C)C)c(F)c1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is WMVCKQGECBERKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-23-21(24-15-16-9-10-20(26(2)3)19(22)13-16)25-17-7-5-8-18(14-17)28-12-6-11-27-4/h5,7-10,13-14H,6,11-12,15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 388.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109460452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).