1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C21H31IN4OS — CID 111184079

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1CCCN(Cc2cccs2)C1.I
InChIInChI=1S/C21H30N4OS.HI/c1-22-21(23-13-17-7-9-19(26-2)10-8-17)24-14-18-5-3-11-25(15-18)16-20-6-4-12-27-20;/h4,6-10,12,18H,3,5,11,13-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyUSHLOFINBQSONA-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.95
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111184079) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111184079
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1CCCN(Cc2cccs2)C1.I
InChIInChI=1S/C21H30N4OS.HI/c1-22-21(23-13-17-7-9-19(26-2)10-8-17)24-14-18-5-3-11-25(15-18)16-20-6-4-12-27-20;/h4,6-10,12,18H,3,5,11,13-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyUSHLOFINBQSONA-UHFFFAOYSA-N
XLogP3.95
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111217396
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874683
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111957331
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111853938
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616530
1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111896323
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111881567
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111577209

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 111184079) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)NCC1CCCN(Cc2cccs2)C1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is USHLOFINBQSONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-22-21(23-13-17-7-9-19(26-2)10-8-17)24-14-18-5-3-11-25(15-18)16-20-6-4-12-27-20;/h4,6-10,12,18H,3,5,11,13-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111184079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).