1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C18H32N4S — CID 111159195

IUPAC1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H32N4S/c1-4-5-10-21(3)18(19-2)20-14-16-8-11-22(12-9-16)15-17-7-6-13-23-17/h6-7,13,16H,4-5,8-12,14-15H2,1-3H3,(H,19,20)
InChIKeyXCGHWLLUBGOIBG-UHFFFAOYSA-N
MW336.55 g/mol
LogP3.27
Rot. Bonds7

About 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111159195) has the molecular formula C18H32N4S and a molecular weight of 336.55 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111159195
Molecular FormulaC18H32N4S
Molecular Weight336.55 g/mol
Exact Mass336.23
IUPAC Name1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H32N4S/c1-4-5-10-21(3)18(19-2)20-14-16-8-11-22(12-9-16)15-17-7-6-13-23-17/h6-7,13,16H,4-5,8-12,14-15H2,1-3H3,(H,19,20)
InChIKeyXCGHWLLUBGOIBG-UHFFFAOYSA-N
XLogP3.27
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111286348
1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160485
1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111160476
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706
1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111274075
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 110998151
ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163658
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824
1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111158202
2-methyl-1-(2-methylsulfanylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111344586

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111159195) is 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is CCCCN(C)/C(=N\C)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is XCGHWLLUBGOIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S/c1-4-5-10-21(3)18(19-2)20-14-16-8-11-22(12-9-16)15-17-7-6-13-23-17/h6-7,13,16H,4-5,8-12,14-15H2,1-3H3,(H,19,20).
What are the key properties of 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 336.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111159195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).