1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide

C19H39IN4 — CID 109482868

IUPAC1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C)C1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C19H38N4.HI/c1-16(11-12-17-8-5-4-6-9-17)22-19(20-2)21-14-18-10-7-13-23(3)15-18;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyWMNFIQJGDDHWTI-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.86
Rot. Bonds6

About 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109482868) has the molecular formula C19H39IN4 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID109482868
Molecular FormulaC19H39IN4
Molecular Weight450.45 g/mol
Exact Mass450.22
IUPAC Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C)C1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C19H38N4.HI/c1-16(11-12-17-8-5-4-6-9-17)22-19(20-2)21-14-18-10-7-13-23(3)15-18;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyWMNFIQJGDDHWTI-UHFFFAOYSA-N
XLogP3.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclohexylbutan-2-yl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 109482812
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
1-cyclohexyl-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111758792
1-(4-cyclohexylbutan-2-yl)-2,3-dimethylguanidine;hydroiodide
CID 109482303
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109482393
1-butan-2-yl-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110943679
1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 109482403
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604
2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111002027
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762920
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203599
1-(4-cyclohexylbutan-2-yl)-3-cyclopropyl-2-methylguanidine
CID 109482315

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 109482868) is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCCN(C)C1)NC(C)CCC1CCCCC1.I.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is WMNFIQJGDDHWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4.HI/c1-16(11-12-17-8-5-4-6-9-17)22-19(20-2)21-14-18-10-7-13-23(3)15-18;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 450.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109482868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).