3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C22H31FN6 — CID 111306517

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C22H31FN6/c1-4-24-22(28(3)17-18-7-9-20(23)10-8-18)26-16-19-6-5-11-25-21(19)29-14-12-27(2)13-15-29/h5-11H,4,12-17H2,1-3H3,(H,24,26)
InChIKeyAXVCKUBWIPRVQR-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.57
Rot. Bonds6

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

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111306517) has the molecular formula C22H31FN6 and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111306517
Molecular FormulaC22H31FN6
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C22H31FN6/c1-4-24-22(28(3)17-18-7-9-20(23)10-8-18)26-16-19-6-5-11-25-21(19)29-14-12-27(2)13-15-29/h5-11H,4,12-17H2,1-3H3,(H,24,26)
InChIKeyAXVCKUBWIPRVQR-UHFFFAOYSA-N
XLogP2.57
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.57
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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111271256
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111289599
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111228750
3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300022
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine
CID 111307724
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109455613
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111308017
1-benzyl-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110951878
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111307148
1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111160359
3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307388
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111294112

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111306517) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is AXVCKUBWIPRVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6/c1-4-24-22(28(3)17-18-7-9-20(23)10-8-18)26-16-19-6-5-11-25-21(19)29-14-12-27(2)13-15-29/h5-11H,4,12-17H2,1-3H3,(H,24,26).
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 398.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111306517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).