1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

C22H30N4S — CID 111721479

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESN/C(=N\CC1CCCN(Cc2cccs2)C1)Nc1cccc2c1CCCC2
InChIInChI=1S/C22H30N4S/c23-22(25-21-11-3-8-18-7-1-2-10-20(18)21)24-14-17-6-4-12-26(15-17)16-19-9-5-13-27-19/h3,5,8-9,11,13,17H,1-2,4,6-7,10,12,14-16H2,(H3,23,24,25)
InChIKeyKICZMXPUDHQQFG-UHFFFAOYSA-N
MW382.58 g/mol
LogP4.27
Rot. Bonds5

About 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 111721479) has the molecular formula C22H30N4S and a molecular weight of 382.58 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID111721479
Molecular FormulaC22H30N4S
Molecular Weight382.58 g/mol
Exact Mass382.22
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESN/C(=N\CC1CCCN(Cc2cccs2)C1)Nc1cccc2c1CCCC2
InChIInChI=1S/C22H30N4S/c23-22(25-21-11-3-8-18-7-1-2-10-20(18)21)24-14-17-6-4-12-26(15-17)16-19-9-5-13-27-19/h3,5,8-9,11,13,17H,1-2,4,6-7,10,12,14-16H2,(H3,23,24,25)
InChIKeyKICZMXPUDHQQFG-UHFFFAOYSA-N
XLogP4.27
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.58
LogP ≤ 54.27
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

1-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344
1-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084324
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
2-(oxan-4-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 119142322
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721224
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(thian-4-ylmethyl)guanidine
CID 119146810
2-(oxolan-3-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 119142304
N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 75534650
1-cyclopropyl-1-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110030642
1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084462
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721600
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 111721479) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is N/C(=N\CC1CCCN(Cc2cccs2)C1)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is KICZMXPUDHQQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4S/c23-22(25-21-11-3-8-18-7-1-2-10-20(18)21)24-14-17-6-4-12-26(15-17)16-19-9-5-13-27-19/h3,5,8-9,11,13,17H,1-2,4,6-7,10,12,14-16H2,(H3,23,24,25).
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 382.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111721479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).