1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C17H36IN5 — CID 110959060

IUPAC1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)NC1CCCCC1.I
InChIInChI=1S/C17H35N5.HI/c1-15(14-22-11-9-21(3)10-12-22)13-19-17(18-2)20-16-7-5-4-6-8-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyIEXDHMYLUFYEMV-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.99
Rot. Bonds5

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

1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110959060) has the molecular formula C17H36IN5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID110959060
Molecular FormulaC17H36IN5
Molecular Weight437.41 g/mol
Exact Mass437.20
IUPAC Name1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)NC1CCCCC1.I
InChIInChI=1S/C17H35N5.HI/c1-15(14-22-11-9-21(3)10-12-22)13-19-17(18-2)20-16-7-5-4-6-8-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyIEXDHMYLUFYEMV-UHFFFAOYSA-N
XLogP1.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 110959061
1-cyclohexyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 110959056
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318645
1-cyclohexyl-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 110958106
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111919093
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 110957277
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111262732
1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 110957964
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528107
2-methyl-1-(2-methylcyclopropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111961781
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474054
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111608009

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 110959060) is 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCC(C)CN1CCN(C)CC1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is IEXDHMYLUFYEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5.HI/c1-15(14-22-11-9-21(3)10-12-22)13-19-17(18-2)20-16-7-5-4-6-8-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 437.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110959060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).