2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

C22H31FN4O2 — CID 111804313

IUPAC2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCN(CC)c1ccc(C/N=C(\N)NCCc2ccc(OC)c(OC)c2)cc1F
InChIInChI=1S/C22H31FN4O2/c1-5-27(6-2)19-9-7-17(13-18(19)23)15-26-22(24)25-12-11-16-8-10-20(28-3)21(14-16)29-4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H3,24,25,26)
InChIKeyXJVMZPMGZCWADL-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.34
Rot. Bonds10

About 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111804313) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111804313
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCN(CC)c1ccc(C/N=C(\N)NCCc2ccc(OC)c(OC)c2)cc1F
InChIInChI=1S/C22H31FN4O2/c1-5-27(6-2)19-9-7-17(13-18(19)23)15-26-22(24)25-12-11-16-8-10-20(28-3)21(14-16)29-4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H3,24,25,26)
InChIKeyXJVMZPMGZCWADL-UHFFFAOYSA-N
XLogP3.34
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
CID 111072841
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111804313) is 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is CCN(CC)c1ccc(C/N=C(\N)NCCc2ccc(OC)c(OC)c2)cc1F.
What is the InChIKey of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is XJVMZPMGZCWADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-5-27(6-2)19-9-7-17(13-18(19)23)15-26-22(24)25-12-11-16-8-10-20(28-3)21(14-16)29-4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H3,24,25,26).
What are the key properties of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 402.51 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111804313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).