1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine

C23H36N6 — CID 109457594

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nccn1CC(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H36N6/c1-18(2)16-29-13-11-25-22(29)15-26-23(24-4)27-21-10-12-28(19(3)14-21)17-20-8-6-5-7-9-20/h5-9,11,13,18-19,21H,10,12,14-17H2,1-4H3,(H2,24,26,27)
InChIKeyLIXTUXGLFOLCCV-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.26
Rot. Bonds7

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine (PubChem CID 109457594) 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)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
PubChem CID109457594
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nccn1CC(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H36N6/c1-18(2)16-29-13-11-25-22(29)15-26-23(24-4)27-21-10-12-28(19(3)14-21)17-20-8-6-5-7-9-20/h5-9,11,13,18-19,21H,10,12,14-17H2,1-4H3,(H2,24,26,27)
InChIKeyLIXTUXGLFOLCCV-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109457308
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109458286
1-cyclohexyl-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111770752
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 109458556
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
CID 109458832
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109458271
1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 109457334
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457983
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 109458788
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine (CID 109457594) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine is C/N=C(\NCc1nccn1CC(C)C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The InChIKey is LIXTUXGLFOLCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-18(2)16-29-13-11-25-22(29)15-26-23(24-4)27-21-10-12-28(19(3)14-21)17-20-8-6-5-7-9-20/h5-9,11,13,18-19,21H,10,12,14-17H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine has a molecular weight of 396.58 g/mol, XLogP of 3.26, 7 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)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 109457594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).