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

C16H29IN6O — CID 56801729

IUPAC1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1cccnc1N1CCN(C)CC1.I
InChIInChI=1S/C16H28N6O.HI/c1-13(12-23-3)20-16(17)19-11-14-5-4-6-18-15(14)22-9-7-21(2)8-10-22;/h4-6,13H,7-12H2,1-3H3,(H3,17,19,20);1H
InChIKeyPJGQNTSJVAZPGV-UHFFFAOYSA-N
MW448.35 g/mol
LogP0.89
Rot. Bonds6

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

1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 56801729) has the molecular formula C16H29IN6O and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID56801729
Molecular FormulaC16H29IN6O
Molecular Weight448.35 g/mol
Exact Mass448.14
IUPAC Name1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1cccnc1N1CCN(C)CC1.I
InChIInChI=1S/C16H28N6O.HI/c1-13(12-23-3)20-16(17)19-11-14-5-4-6-18-15(14)22-9-7-21(2)8-10-22;/h4-6,13H,7-12H2,1-3H3,(H3,17,19,20);1H
InChIKeyPJGQNTSJVAZPGV-UHFFFAOYSA-N
XLogP0.89
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111085844
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
1-(1-methoxypropan-2-yl)-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086938
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
1-ethyl-3-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111173698
1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046375
1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911459
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805477
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053110
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111051478

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 56801729) is 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1cccnc1N1CCN(C)CC1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is PJGQNTSJVAZPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O.HI/c1-13(12-23-3)20-16(17)19-11-14-5-4-6-18-15(14)22-9-7-21(2)8-10-22;/h4-6,13H,7-12H2,1-3H3,(H3,17,19,20);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 56801729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).