1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C20H28N4O2S — CID 111084457

IUPAC1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C20H28N4O2S/c1-25-16-5-6-19(26-2)18(12-16)23-20(21)22-13-15-7-9-24(10-8-15)14-17-4-3-11-27-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H3,21,22,23)
InChIKeyBBTADNOXBNUXME-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.40
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111084457) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111084457
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C20H28N4O2S/c1-25-16-5-6-19(26-2)18(12-16)23-20(21)22-13-15-7-9-24(10-8-15)14-17-4-3-11-27-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H3,21,22,23)
InChIKeyBBTADNOXBNUXME-UHFFFAOYSA-N
XLogP3.40
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.40
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

1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111805788
N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887339
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
1-(2,5-dimethoxyphenyl)-2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047075
1-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111084415
1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084462
N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887407
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693
1-(2,5-dimethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methyl]guanidine
CID 122097343
1-(2,5-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033263

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111084457) is 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is COc1ccc(OC)c(N/C(N)=N/CC2CCN(Cc3cccs3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is BBTADNOXBNUXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-25-16-5-6-19(26-2)18(12-16)23-20(21)22-13-15-7-9-24(10-8-15)14-17-4-3-11-27-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 388.54 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111084457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).