1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

C22H42N6 — CID 111278459

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C22H42N6/c1-6-23-22(25-11-9-13-28-21(5)15-20(4)26-28)24-10-7-8-12-27-16-18(2)14-19(3)17-27/h15,18-19H,6-14,16-17H2,1-5H3,(H2,23,24,25)
InChIKeyGNESVWBNJSVJHD-UHFFFAOYSA-N
MW390.62 g/mol
LogP3.20
Rot. Bonds10

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (PubChem CID 111278459) has the molecular formula C22H42N6 and a molecular weight of 390.62 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
PubChem CID111278459
Molecular FormulaC22H42N6
Molecular Weight390.62 g/mol
Exact Mass390.35
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C22H42N6/c1-6-23-22(25-11-9-13-28-21(5)15-20(4)26-28)24-10-7-8-12-27-16-18(2)14-19(3)17-27/h15,18-19H,6-14,16-17H2,1-5H3,(H2,23,24,25)
InChIKeyGNESVWBNJSVJHD-UHFFFAOYSA-N
XLogP3.20
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 53.20
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'}

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Related Compounds

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111278458
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111280756
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111278894
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111280460
1-[7-(dimethylamino)heptyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280751
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111280498
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111279840
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111279484
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111280090
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111280169
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (CID 111278459) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCCCN1CC(C)CC(C)C1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The InChIKey is GNESVWBNJSVJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6/c1-6-23-22(25-11-9-13-28-21(5)15-20(4)26-28)24-10-7-8-12-27-16-18(2)14-19(3)17-27/h15,18-19H,6-14,16-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine has a molecular weight of 390.62 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111278459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).