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

C18H33IN4S — CID 111149651

IUPAC1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1CCN(Cc2cccs2)CC1)NCC.I
InChIInChI=1S/C18H32N4S.HI/c1-3-5-10-20-18(19-4-2)21-14-16-8-11-22(12-9-16)15-17-7-6-13-23-17;/h6-7,13,16H,3-5,8-12,14-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyZRXYFVLVFFGMDU-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.93
Rot. Bonds8

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

1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111149651) has the molecular formula C18H33IN4S and a molecular weight of 464.46 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111149651
Molecular FormulaC18H33IN4S
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1CCN(Cc2cccs2)CC1)NCC.I
InChIInChI=1S/C18H32N4S.HI/c1-3-5-10-20-18(19-4-2)21-14-16-8-11-22(12-9-16)15-17-7-6-13-23-17;/h6-7,13,16H,3-5,8-12,14-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyZRXYFVLVFFGMDU-UHFFFAOYSA-N
XLogP3.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethoxypropyl)-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111223339
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111405556
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111405557
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111416137
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111000861
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111279340
1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815
1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789134
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111623436
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706
1-ethyl-3-(2-thiophen-2-ylethyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111348990

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111149651) is 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCCCN/C(=N/CC1CCN(Cc2cccs2)CC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZRXYFVLVFFGMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S.HI/c1-3-5-10-20-18(19-4-2)21-14-16-8-11-22(12-9-16)15-17-7-6-13-23-17;/h6-7,13,16H,3-5,8-12,14-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 464.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111149651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).