3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine

C23H33FN6 — CID 111307388

IUPAC3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C23H33FN6/c1-4-25-23(28(3)18-19-6-9-21(24)10-7-19)27-17-20-8-11-22(26-16-20)30-14-12-29(5-2)13-15-30/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H,25,27)
InChIKeyPRYHIXLWIIIQSL-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.96
Rot. Bonds7

About 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine

3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 111307388) has the molecular formula C23H33FN6 and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
PubChem CID111307388
Molecular FormulaC23H33FN6
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C23H33FN6/c1-4-25-23(28(3)18-19-6-9-21(24)10-7-19)27-17-20-8-11-22(26-16-20)30-14-12-29(5-2)13-15-30/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H,25,27)
InChIKeyPRYHIXLWIIIQSL-UHFFFAOYSA-N
XLogP2.96
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.96
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-benzyl-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110951878
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111275203
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111307148
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307708
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285476
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110979966
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111306749
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111306517
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111308017
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111248037
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine (CID 111307388) is 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is PRYHIXLWIIIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6/c1-4-25-23(28(3)18-19-6-9-21(24)10-7-19)27-17-20-8-11-22(26-16-20)30-14-12-29(5-2)13-15-30/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H,25,27).
What are the key properties of 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 412.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111307388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).