1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine

C24H38N6 — CID 109458832

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\NCC(C)Cn1nc(C)cc1C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C24H38N6/c1-18(16-30-21(4)13-19(2)28-30)15-26-24(25-5)27-23-11-12-29(20(3)14-23)17-22-9-7-6-8-10-22/h6-10,13,18,20,23H,11-12,14-17H2,1-5H3,(H2,25,26,27)
InChIKeyVMHORBCKNNLYTA-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.35
Rot. Bonds7

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine (PubChem CID 109458832) has the molecular formula C24H38N6 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
PubChem CID109458832
Molecular FormulaC24H38N6
Molecular Weight410.61 g/mol
Exact Mass410.32
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\NCC(C)Cn1nc(C)cc1C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C24H38N6/c1-18(16-30-21(4)13-19(2)28-30)15-26-24(25-5)27-23-11-12-29(20(3)14-23)17-22-9-7-6-8-10-22/h6-10,13,18,20,23H,11-12,14-17H2,1-5H3,(H2,25,26,27)
InChIKeyVMHORBCKNNLYTA-UHFFFAOYSA-N
XLogP3.35
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.35
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)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 109459094
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109457594
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109457925
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 109458788
1-benzyl-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110954645
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109458286
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741
1-(1-cyclopentylpyrrolidin-3-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111918238
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 109458556
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 109458598
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine (CID 109458832) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine is C/N=C(\NCC(C)Cn1nc(C)cc1C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is VMHORBCKNNLYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6/c1-18(16-30-21(4)13-19(2)28-30)15-26-24(25-5)27-23-11-12-29(20(3)14-23)17-22-9-7-6-8-10-22/h6-10,13,18,20,23H,11-12,14-17H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 410.61 g/mol, XLogP of 3.35, 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)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 109458832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).