1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine

C25H37N5 — CID 109459094

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1ccccc1)N(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C25H37N5/c1-20-17-23(15-16-30(20)19-21-11-7-5-8-12-21)28-25(26-2)27-18-24(29(3)4)22-13-9-6-10-14-22/h5-14,20,23-24H,15-19H2,1-4H3,(H2,26,27,28)
InChIKeyHZOYAZHGWDVODQ-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.51
Rot. Bonds7

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine (PubChem CID 109459094) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
PubChem CID109459094
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1ccccc1)N(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C25H37N5/c1-20-17-23(15-16-30(20)19-21-11-7-5-8-12-21)28-25(26-2)27-18-24(29(3)4)22-13-9-6-10-14-22/h5-14,20,23-24H,15-19H2,1-4H3,(H2,26,27,28)
InChIKeyHZOYAZHGWDVODQ-UHFFFAOYSA-N
XLogP3.51
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-thiophen-2-ylethyl]-2-methylguanidine
CID 109458598
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide
CID 109457563
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-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
CID 109458832
1-cyclopentyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 110991267
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)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109459085
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
CID 109457736
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine (CID 109459094) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine is C/N=C(\NCC(c1ccccc1)N(C)C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The InChIKey is HZOYAZHGWDVODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5/c1-20-17-23(15-16-30(20)19-21-11-7-5-8-12-21)28-25(26-2)27-18-24(29(3)4)22-13-9-6-10-14-22/h5-14,20,23-24H,15-19H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine has a molecular weight of 407.61 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine is sourced from PubChem (CID 109459094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).