2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C18H35IN6 — CID 111316557

IUPAC2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H34N6.HI/c1-13(2)24-11-8-16(9-12-24)21-18(19-5)20-10-7-17-14(3)22-23(6)15(17)4;/h13,16H,7-12H2,1-6H3,(H2,19,20,21);1H
InChIKeyZRRYYMWZLZQYSX-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.24
Rot. Bonds5

About 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111316557) has the molecular formula C18H35IN6 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111316557
Molecular FormulaC18H35IN6
Molecular Weight462.42 g/mol
Exact Mass462.20
IUPAC Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H34N6.HI/c1-13(2)24-11-8-16(9-12-24)21-18(19-5)20-10-7-17-14(3)22-23(6)15(17)4;/h13,16H,7-12H2,1-6H3,(H2,19,20,21);1H
InChIKeyZRRYYMWZLZQYSX-UHFFFAOYSA-N
XLogP2.24
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.24
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

2-methyl-1-(1-propylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111019371
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111937060
1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110945595
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317817
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317818
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318557
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111921473
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319262
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109376640
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 109392238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111316557) is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1c(C)nn(C)c1C)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZRRYYMWZLZQYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6.HI/c1-13(2)24-11-8-16(9-12-24)21-18(19-5)20-10-7-17-14(3)22-23(6)15(17)4;/h13,16H,7-12H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111316557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).