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

C23H34FIN6 — CID 111285476

IUPAC3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C23H33FN6.HI/c1-4-25-23(28(3)18-20-7-6-8-21(24)15-20)27-17-19-9-10-26-22(16-19)30-13-11-29(5-2)12-14-30;/h6-10,15-16H,4-5,11-14,17-18H2,1-3H3,(H,25,27);1H
InChIKeySBPBJKQZVCJTRT-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.58
Rot. Bonds7

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

3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111285476) has the molecular formula C23H34FIN6 and a molecular weight of 540.47 g/mol. Its IUPAC name is 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111285476
Molecular FormulaC23H34FIN6
Molecular Weight540.47 g/mol
Exact Mass540.19
IUPAC Name3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C23H33FN6.HI/c1-4-25-23(28(3)18-20-7-6-8-21(24)15-20)27-17-19-9-10-26-22(16-19)30-13-11-29(5-2)12-14-30;/h6-10,15-16H,4-5,11-14,17-18H2,1-3H3,(H,25,27);1H
InChIKeySBPBJKQZVCJTRT-UHFFFAOYSA-N
XLogP3.58
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285876
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281622
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111307148
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422619
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111294112
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111877610
3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307388
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130
1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900037
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111281794
1-butyl-3-ethyl-1-methyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158084
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (CID 111285476) is 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is SBPBJKQZVCJTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6.HI/c1-4-25-23(28(3)18-20-7-6-8-21(24)15-20)27-17-19-9-10-26-22(16-19)30-13-11-29(5-2)12-14-30;/h6-10,15-16H,4-5,11-14,17-18H2,1-3H3,(H,25,27);1H.
What are the key properties of 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111285476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).