2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C21H31IN4S — CID 110948251

IUPAC2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(Cc2cccs2)C1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H30N4S.HI/c1-17(19-9-4-3-5-10-19)24-21(22-2)23-14-18-8-6-12-25(15-18)16-20-11-7-13-26-20;/h3-5,7,9-11,13,17-18H,6,8,12,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyNTRBJUKCLQOFPV-UHFFFAOYSA-N
MW498.48 g/mol
LogP4.50
Rot. Bonds6

About 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 110948251) has the molecular formula C21H31IN4S and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID110948251
Molecular FormulaC21H31IN4S
Molecular Weight498.48 g/mol
Exact Mass498.13
IUPAC Name2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(Cc2cccs2)C1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H30N4S.HI/c1-17(19-9-4-3-5-10-19)24-21(22-2)23-14-18-8-6-12-25(15-18)16-20-11-7-13-26-20;/h3-5,7,9-11,13,17-18H,6,8,12,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyNTRBJUKCLQOFPV-UHFFFAOYSA-N
XLogP4.50
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111248277
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111718091
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111217396
1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111178615
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111184079
1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111896323
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111957331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 110948251) is 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(/NCC1CCCN(Cc2cccs2)C1)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is NTRBJUKCLQOFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S.HI/c1-17(19-9-4-3-5-10-19)24-21(22-2)23-14-18-8-6-12-25(15-18)16-20-11-7-13-26-20;/h3-5,7,9-11,13,17-18H,6,8,12,14-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 498.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110948251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).