1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine

C23H36N6 — CID 109458500

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCn1cc(C)cn1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H36N6/c1-4-24-23(25-12-8-13-29-17-19(2)16-26-29)27-22-11-14-28(20(3)15-22)18-21-9-6-5-7-10-21/h5-7,9-10,16-17,20,22H,4,8,11-15,18H2,1-3H3,(H2,24,25,27)
InChIKeyQFTMHCXMOQCJKN-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.19
Rot. Bonds8

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine (PubChem CID 109458500) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine
PubChem CID109458500
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCn1cc(C)cn1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H36N6/c1-4-24-23(25-12-8-13-29-17-19(2)16-26-29)27-22-11-14-28(20(3)15-22)18-21-9-6-5-7-10-21/h5-7,9-10,16-17,20,22H,4,8,11-15,18H2,1-3H3,(H2,24,25,27)
InChIKeyQFTMHCXMOQCJKN-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109458759
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 109459446
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109457790
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 109459443
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
CID 109457793
1-cyclohexyl-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 110957918
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 109458943

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine (CID 109458500) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine is CCN/C(=N\CCCn1cc(C)cn1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The InChIKey is QFTMHCXMOQCJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-4-24-23(25-12-8-13-29-17-19(2)16-26-29)27-22-11-14-28(20(3)15-22)18-21-9-6-5-7-10-21/h5-7,9-10,16-17,20,22H,4,8,11-15,18H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine has a molecular weight of 396.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine is sourced from PubChem (CID 109458500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).