1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C24H38N6 — CID 111952805

IUPAC1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CC(C)CC(C)C2)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C24H38N6/c1-17-11-18(2)15-30(14-17)16-22-9-7-21(8-10-22)12-26-24(25-5)27-13-23-19(3)28-29(6)20(23)4/h7-10,17-18H,11-16H2,1-6H3,(H2,25,26,27)
InChIKeyVNZSKFXONPAGAX-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.38
Rot. Bonds6

About 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952805) has the molecular formula C24H38N6 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952805
Molecular FormulaC24H38N6
Molecular Weight410.61 g/mol
Exact Mass410.32
IUPAC Name1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CC(C)CC(C)C2)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C24H38N6/c1-17-11-18(2)15-30(14-17)16-22-9-7-21(8-10-22)12-26-24(25-5)27-13-23-19(3)28-29(6)20(23)4/h7-10,17-18H,11-16H2,1-6H3,(H2,25,26,27)
InChIKeyVNZSKFXONPAGAX-UHFFFAOYSA-N
XLogP3.38
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.38
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-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111787467
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524157
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951587
N,N-dimethyl-4-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111952463
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952824
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053565
methyl N-[4-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111952908
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950720
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952264
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111130994
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950847
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782290

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952805) is 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccc(CN2CC(C)CC(C)C2)cc1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is VNZSKFXONPAGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6/c1-17-11-18(2)15-30(14-17)16-22-9-7-21(8-10-22)12-26-24(25-5)27-13-23-19(3)28-29(6)20(23)4/h7-10,17-18H,11-16H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 410.61 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).