2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

C21H30N4S — CID 111047412

IUPAC2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCC1CCCN(Cc2ccc(C/N=C(\N)NCCc3cccs3)cc2)C1
InChIInChI=1S/C21H30N4S/c1-17-4-2-12-25(15-17)16-19-8-6-18(7-9-19)14-24-21(22)23-11-10-20-5-3-13-26-20/h3,5-9,13,17H,2,4,10-12,14-16H2,1H3,(H3,22,23,24)
InChIKeyOZBBMHXELJNYEY-UHFFFAOYSA-N
MW370.57 g/mol
LogP3.63
Rot. Bonds7

About 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111047412) has the molecular formula C21H30N4S and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111047412
Molecular FormulaC21H30N4S
Molecular Weight370.57 g/mol
Exact Mass370.22
IUPAC Name2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCC1CCCN(Cc2ccc(C/N=C(\N)NCCc3cccs3)cc2)C1
InChIInChI=1S/C21H30N4S/c1-17-4-2-12-25(15-17)16-19-8-6-18(7-9-19)14-24-21(22)23-11-10-20-5-3-13-26-20/h3,5-9,13,17H,2,4,10-12,14-16H2,1H3,(H3,22,23,24)
InChIKeyOZBBMHXELJNYEY-UHFFFAOYSA-N
XLogP3.63
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.63
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

2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047340
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047400
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110925545
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047461
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054119
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351158
4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072105
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111752633

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111047412) is 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is CC1CCCN(Cc2ccc(C/N=C(\N)NCCc3cccs3)cc2)C1.
What is the InChIKey of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is OZBBMHXELJNYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S/c1-17-4-2-12-25(15-17)16-19-8-6-18(7-9-19)14-24-21(22)23-11-10-20-5-3-13-26-20/h3,5-9,13,17H,2,4,10-12,14-16H2,1H3,(H3,22,23,24).
What are the key properties of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 370.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111047412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).