2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine

C23H36N6 — CID 111414967

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCCN1CCCCC1
InChIInChI=1S/C23H36N6/c1-4-24-23(25-13-16-28-14-9-6-10-15-28)26-17-22-19(2)27-29(20(22)3)18-21-11-7-5-8-12-21/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyKFLYWJJETONSHL-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.09
Rot. Bonds8

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111414967) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111414967
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCCN1CCCCC1
InChIInChI=1S/C23H36N6/c1-4-24-23(25-13-16-28-14-9-6-10-15-28)26-17-22-19(2)27-29(20(22)3)18-21-11-7-5-8-12-21/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyKFLYWJJETONSHL-UHFFFAOYSA-N
XLogP3.09
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.09
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'}

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Related Compounds

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187262
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929238
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019591
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431521
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253
4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963800
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420374
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111036425
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416937
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
CID 110999822
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416408

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111414967) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine is CCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCCN1CCCCC1.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is KFLYWJJETONSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-4-24-23(25-13-16-28-14-9-6-10-15-28)26-17-22-19(2)27-29(20(22)3)18-21-11-7-5-8-12-21/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 396.58 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111414967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).