2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine

C20H28N4S — CID 111940907

IUPAC2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C20H28N4S/c1-21-20(22-13-17-9-12-25-16-17)23-14-18-7-3-4-8-19(18)15-24-10-5-2-6-11-24/h3-4,7-9,12,16H,2,5-6,10-11,13-15H2,1H3,(H2,21,22,23)
InChIKeyGQCVWFJCLHORMJ-UHFFFAOYSA-N
MW356.54 g/mol
LogP3.60
Rot. Bonds6

About 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940907) has the molecular formula C20H28N4S and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111940907
Molecular FormulaC20H28N4S
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C20H28N4S/c1-21-20(22-13-17-9-12-25-16-17)23-14-18-7-3-4-8-19(18)15-24-10-5-2-6-11-24/h3-4,7-9,12,16H,2,5-6,10-11,13-15H2,1H3,(H2,21,22,23)
InChIKeyGQCVWFJCLHORMJ-UHFFFAOYSA-N
XLogP3.60
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.60
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-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939965
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
1-tert-butyl-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966961
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 111547186
2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111939667
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111999763
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940982
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111940907) is 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1ccccc1CN1CCCCC1.
What is the InChIKey of 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is GQCVWFJCLHORMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S/c1-21-20(22-13-17-9-12-25-16-17)23-14-18-7-3-4-8-19(18)15-24-10-5-2-6-11-24/h3-4,7-9,12,16H,2,5-6,10-11,13-15H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 356.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).