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

C22H39IN4O2S — CID 111643319

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1CCCN(Cc2cccs2)C1.I
InChIInChI=1S/C22H38N4O2S.HI/c1-23-22(24-9-4-11-28-18-19-7-12-27-13-8-19)25-15-20-5-2-10-26(16-20)17-21-6-3-14-29-21;/h3,6,14,19-20H,2,4-5,7-13,15-18H2,1H3,(H2,23,24,25);1H
InChIKeySKMDLLQVTSURMD-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.58
Rot. Bonds10

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

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111643319) has the molecular formula C22H39IN4O2S and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111643319
Molecular FormulaC22H39IN4O2S
Molecular Weight550.55 g/mol
Exact Mass550.18
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1CCCN(Cc2cccs2)C1.I
InChIInChI=1S/C22H38N4O2S.HI/c1-23-22(24-9-4-11-28-18-19-7-12-27-13-8-19)25-15-20-5-2-10-26(16-20)17-21-6-3-14-29-21;/h3,6,14,19-20H,2,4-5,7-13,15-18H2,1H3,(H2,23,24,25);1H
InChIKeySKMDLLQVTSURMD-UHFFFAOYSA-N
XLogP3.58
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111896323
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111644435
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-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111248277
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111577209
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111718091
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111184079
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 111643319) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCC1CCCN(Cc2cccs2)C1.I.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is SKMDLLQVTSURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S.HI/c1-23-22(24-9-4-11-28-18-19-7-12-27-13-8-19)25-15-20-5-2-10-26(16-20)17-21-6-3-14-29-21;/h3,6,14,19-20H,2,4-5,7-13,15-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 550.55 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111643319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).