1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C21H29FN6 — CID 111307682

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H29FN6/c1-23-21(27(3)16-17-4-7-19(22)8-5-17)25-15-18-6-9-20(24-14-18)28-12-10-26(2)11-13-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,25)
InChIKeyOVDODRWADJNJAT-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.18
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111307682) has the molecular formula C21H29FN6 and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111307682
Molecular FormulaC21H29FN6
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H29FN6/c1-23-21(27(3)16-17-4-7-19(22)8-5-17)25-15-18-6-9-20(24-14-18)28-12-10-26(2)11-13-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,25)
InChIKeyOVDODRWADJNJAT-UHFFFAOYSA-N
XLogP2.18
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
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-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111289698
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275434
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111294976
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119131545
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111159072
3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289351
3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307388
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111890161
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712
1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298819

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111307682) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is C/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is OVDODRWADJNJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6/c1-23-21(27(3)16-17-4-7-19(22)8-5-17)25-15-18-6-9-20(24-14-18)28-12-10-26(2)11-13-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 384.50 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111307682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).