2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine

C23H36N6 — CID 109405327

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H36N6/c1-5-21-20(22(6-2)28(4)27-21)17-25-23(24-7-3)26-18-13-15-29(16-14-18)19-11-9-8-10-12-19/h8-12,18H,5-7,13-17H2,1-4H3,(H2,24,25,26)
InChIKeyAAQXIZMHBSMKMC-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.27
Rot. Bonds7

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine (PubChem CID 109405327) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine
PubChem CID109405327
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H36N6/c1-5-21-20(22(6-2)28(4)27-21)17-25-23(24-7-3)26-18-13-15-29(16-14-18)19-11-9-8-10-12-19/h8-12,18H,5-7,13-17H2,1-4H3,(H2,24,25,26)
InChIKeyAAQXIZMHBSMKMC-UHFFFAOYSA-N
XLogP3.27
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.27
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 109401071
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109406361
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine
CID 109404981
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 109400712
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 109404838
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 109405141
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 109406090
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine
CID 109406003
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109405412
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 75512865
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 109402504
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405731

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine (CID 109405327) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NC1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine?
The InChIKey is AAQXIZMHBSMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-5-21-20(22(6-2)28(4)27-21)17-25-23(24-7-3)26-18-13-15-29(16-14-18)19-11-9-8-10-12-19/h8-12,18H,5-7,13-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine has a molecular weight of 396.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine is sourced from PubChem (CID 109405327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).