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

C23H35N5S — CID 109458598

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1cccs1)N(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H35N5S/c1-18-15-20(12-13-28(18)17-19-9-6-5-7-10-19)26-23(24-2)25-16-21(27(3)4)22-11-8-14-29-22/h5-11,14,18,20-21H,12-13,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyCNBNJXOVXNJJJP-UHFFFAOYSA-N
MW413.64 g/mol
LogP3.57
Rot. Bonds7

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine (PubChem CID 109458598) has the molecular formula C23H35N5S and a molecular weight of 413.64 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
PubChem CID109458598
Molecular FormulaC23H35N5S
Molecular Weight413.64 g/mol
Exact Mass413.26
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1cccs1)N(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H35N5S/c1-18-15-20(12-13-28(18)17-19-9-6-5-7-10-19)26-23(24-2)25-16-21(27(3)4)22-11-8-14-29-22/h5-11,14,18,20-21H,12-13,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyCNBNJXOVXNJJJP-UHFFFAOYSA-N
XLogP3.57
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 53.57
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-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109457925
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 109459094
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 110986703
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256531
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine
CID 109459008
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[4-(dimethylamino)-2-ethoxybutyl]-2-methylguanidine;hydroiodide
CID 109457563
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963481
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine (CID 109458598) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine is C/N=C(\NCC(c1cccs1)N(C)C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The InChIKey is CNBNJXOVXNJJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5S/c1-18-15-20(12-13-28(18)17-19-9-6-5-7-10-19)26-23(24-2)25-16-21(27(3)4)22-11-8-14-29-22/h5-11,14,18,20-21H,12-13,15-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine has a molecular weight of 413.64 g/mol, XLogP of 3.57, 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-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine is sourced from PubChem (CID 109458598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).