1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C17H29IN6 — CID 111040089

IUPAC1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCN1CCN(c2ccc(C/N=C(\N)NCC3CCC3)cn2)CC1.I
InChIInChI=1S/C17H28N6.HI/c1-22-7-9-23(10-8-22)16-6-5-15(12-19-16)13-21-17(18)20-11-14-3-2-4-14;/h5-6,12,14H,2-4,7-11,13H2,1H3,(H3,18,20,21);1H
InChIKeyNSVQUAJZRNTZNR-UHFFFAOYSA-N
MW444.37 g/mol
LogP1.66
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111040089) has the molecular formula C17H29IN6 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111040089
Molecular FormulaC17H29IN6
Molecular Weight444.37 g/mol
Exact Mass444.15
IUPAC Name1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCN1CCN(c2ccc(C/N=C(\N)NCC3CCC3)cn2)CC1.I
InChIInChI=1S/C17H28N6.HI/c1-22-7-9-23(10-8-22)16-6-5-15(12-19-16)13-21-17(18)20-11-14-3-2-4-14;/h5-6,12,14H,2-4,7-11,13H2,1H3,(H3,18,20,21);1H
InChIKeyNSVQUAJZRNTZNR-UHFFFAOYSA-N
XLogP1.66
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 51.66
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-(cyclobutylmethyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048779
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111049228
2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720842
1-(cyclobutylmethyl)-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]guanidine
CID 110004848
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111805522
2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-propylguanidine
CID 111048732
1-cyclohexyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048820
1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111869931
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111223638
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
1-cyclopentyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110992552

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111040089) is 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CN1CCN(c2ccc(C/N=C(\N)NCC3CCC3)cn2)CC1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is NSVQUAJZRNTZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6.HI/c1-22-7-9-23(10-8-22)16-6-5-15(12-19-16)13-21-17(18)20-11-14-3-2-4-14;/h5-6,12,14H,2-4,7-11,13H2,1H3,(H3,18,20,21);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 444.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111040089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).