1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H29IN6 — CID 111085844

IUPAC1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cccnc2N2CCN(C)CC2)cc1.I
InChIInChI=1S/C20H28N6.HI/c1-3-16-6-8-18(9-7-16)24-20(21)23-15-17-5-4-10-22-19(17)26-13-11-25(2)12-14-26;/h4-10H,3,11-15H2,1-2H3,(H3,21,23,24);1H
InChIKeyIYMLSOWQKXEBKJ-UHFFFAOYSA-N
MW480.40 g/mol
LogP2.94
Rot. Bonds5

About 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111085844) has the molecular formula C20H29IN6 and a molecular weight of 480.40 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111085844
Molecular FormulaC20H29IN6
Molecular Weight480.40 g/mol
Exact Mass480.15
IUPAC Name1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cccnc2N2CCN(C)CC2)cc1.I
InChIInChI=1S/C20H28N6.HI/c1-3-16-6-8-18(9-7-16)24-20(21)23-15-17-5-4-10-22-19(17)26-13-11-25(2)12-14-26;/h4-10H,3,11-15H2,1-2H3,(H3,21,23,24);1H
InChIKeyIYMLSOWQKXEBKJ-UHFFFAOYSA-N
XLogP2.94
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 52.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111050638
1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 56801729
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980600
1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111084102
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111228750
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962732
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111700088
1-tert-butyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111050854
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111816765
1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052619
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111034472

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111085844) is 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2cccnc2N2CCN(C)CC2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is IYMLSOWQKXEBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6.HI/c1-3-16-6-8-18(9-7-16)24-20(21)23-15-17-5-4-10-22-19(17)26-13-11-25(2)12-14-26;/h4-10H,3,11-15H2,1-2H3,(H3,21,23,24);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 480.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111085844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).