1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

C20H39IN6 — CID 111280770

IUPAC1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N/C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C20H38N6.HI/c1-5-6-12-25-13-8-7-10-19(25)16-23-20(21-4)22-11-9-14-26-18(3)15-17(2)24-26;/h15,19H,5-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyZTVHCYAGJUDPPO-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.33
Rot. Bonds9

About 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111280770) has the molecular formula C20H39IN6 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111280770
Molecular FormulaC20H39IN6
Molecular Weight490.48 g/mol
Exact Mass490.23
IUPAC Name1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N/C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C20H38N6.HI/c1-5-6-12-25-13-8-7-10-19(25)16-23-20(21-4)22-11-9-14-26-18(3)15-17(2)24-26;/h15,19H,5-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyZTVHCYAGJUDPPO-UHFFFAOYSA-N
XLogP3.33
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111280344
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111279931
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405980
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111783830
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
CID 111567945
1-(3-cyclohexyloxypropyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280601
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[(1-butylpiperidin-2-yl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934796
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111755311

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111280770) is 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is CCCCN1CCCCC1CN/C(=N/C)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZTVHCYAGJUDPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6.HI/c1-5-6-12-25-13-8-7-10-19(25)16-23-20(21-4)22-11-9-14-26-18(3)15-17(2)24-26;/h15,19H,5-14,16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 490.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111280770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).