1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C20H32IN7 — CID 111416330

IUPAC1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCc1ccc(-n2nc(C)cc2C)nc1.I
InChIInChI=1S/C20H31N7.HI/c1-16-13-17(2)27(25-16)19-8-7-18(14-23-19)15-24-20(21-3)22-9-12-26-10-5-4-6-11-26;/h7-8,13-14H,4-6,9-12,15H2,1-3H3,(H2,21,22,24);1H
InChIKeySMWYOWKHIFDQIY-UHFFFAOYSA-N
MW497.43 g/mol
LogP2.65
Rot. Bonds6

About 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111416330) has the molecular formula C20H32IN7 and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111416330
Molecular FormulaC20H32IN7
Molecular Weight497.43 g/mol
Exact Mass497.18
IUPAC Name1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCc1ccc(-n2nc(C)cc2C)nc1.I
InChIInChI=1S/C20H31N7.HI/c1-16-13-17(2)27(25-16)19-8-7-18(14-23-19)15-24-20(21-3)22-9-12-26-10-5-4-6-11-26;/h7-8,13-14H,4-6,9-12,15H2,1-3H3,(H2,21,22,24);1H
InChIKeySMWYOWKHIFDQIY-UHFFFAOYSA-N
XLogP2.65
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.65
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-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387482
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387483
1-cyclohexyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957131
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345177
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979961
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111942643
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416897
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004754
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111563913
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853295
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590023
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181375

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111416330) is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCCCC1)NCc1ccc(-n2nc(C)cc2C)nc1.I.
What is the InChIKey of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is SMWYOWKHIFDQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7.HI/c1-16-13-17(2)27(25-16)19-8-7-18(14-23-19)15-24-20(21-3)22-9-12-26-10-5-4-6-11-26;/h7-8,13-14H,4-6,9-12,15H2,1-3H3,(H2,21,22,24);1H.
What are the key properties of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111416330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).