2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C24H32N6S — CID 111851644

IUPAC2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1Cn1cccn1)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H32N6S/c1-25-24(26-16-20-9-13-29(14-10-20)19-23-8-4-15-31-23)27-17-21-6-2-3-7-22(21)18-30-12-5-11-28-30/h2-8,11-12,15,20H,9-10,13-14,16-19H2,1H3,(H2,25,26,27)
InChIKeyIYWXINDFVNOUOC-UHFFFAOYSA-N
MW436.63 g/mol
LogP3.57
Rot. Bonds8

About 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111851644) has the molecular formula C24H32N6S and a molecular weight of 436.63 g/mol. Its IUPAC name is 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111851644
Molecular FormulaC24H32N6S
Molecular Weight436.63 g/mol
Exact Mass436.24
IUPAC Name2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1Cn1cccn1)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H32N6S/c1-25-24(26-16-20-9-13-29(14-10-20)19-23-8-4-15-31-23)27-17-21-6-2-3-7-22(21)18-30-12-5-11-28-30/h2-8,11-12,15,20H,9-10,13-14,16-19H2,1H3,(H2,25,26,27)
InChIKeyIYWXINDFVNOUOC-UHFFFAOYSA-N
XLogP3.57
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111851406
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111174765
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111553710
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111892674
1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111881567
2-methyl-1-(2-methylsulfanylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111344586
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111217396
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111138245
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111138980

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111851644) is 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is C/N=C(/NCc1ccccc1Cn1cccn1)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is IYWXINDFVNOUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6S/c1-25-24(26-16-20-9-13-29(14-10-20)19-23-8-4-15-31-23)27-17-21-6-2-3-7-22(21)18-30-12-5-11-28-30/h2-8,11-12,15,20H,9-10,13-14,16-19H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 436.63 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111851644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).