2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine

C20H38N6 — CID 111567945

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCN1CCCCC1CC
InChIInChI=1S/C20H38N6/c1-5-19-10-7-8-13-25(19)15-12-23-20(21-6-2)22-11-9-14-26-18(4)16-17(3)24-26/h16,19H,5-15H2,1-4H3,(H2,21,22,23)
InChIKeyNZUYRWKQIRHEGK-UHFFFAOYSA-N
MW362.57 g/mol
LogP2.71
Rot. Bonds9

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine (PubChem CID 111567945) has the molecular formula C20H38N6 and a molecular weight of 362.57 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
PubChem CID111567945
Molecular FormulaC20H38N6
Molecular Weight362.57 g/mol
Exact Mass362.32
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCN1CCCCC1CC
InChIInChI=1S/C20H38N6/c1-5-19-10-7-8-13-25(19)15-12-23-20(21-6-2)22-11-9-14-26-18(4)16-17(3)24-26/h16,19H,5-15H2,1-4H3,(H2,21,22,23)
InChIKeyNZUYRWKQIRHEGK-UHFFFAOYSA-N
XLogP2.71
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 52.71
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

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-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111278894
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111280498
1-[2-(2-butoxyethoxy)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111499485
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111280770
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111783809
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018807
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278459
1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111209680
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838
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-(2-phenylethyl)guanidine
CID 111134993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine (CID 111567945) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCN1CCCCC1CC.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine?
The InChIKey is NZUYRWKQIRHEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6/c1-5-19-10-7-8-13-25(19)15-12-23-20(21-6-2)22-11-9-14-26-18(4)16-17(3)24-26/h16,19H,5-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine has a molecular weight of 362.57 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111567945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).