1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H35IN4S — CID 111898672

IUPAC1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCCN1CCCC(C)C1.I
InChIInChI=1S/C19H34N4S.HI/c1-4-20-19(22-14-18-10-9-17(3)24-18)21-11-5-6-12-23-13-7-8-16(2)15-23;/h9-10,16H,4-8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyILEVYQPDGXILEF-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.24
Rot. Bonds8

About 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898672) has the molecular formula C19H35IN4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898672
Molecular FormulaC19H35IN4S
Molecular Weight478.49 g/mol
Exact Mass478.16
IUPAC Name1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCCN1CCCC(C)C1.I
InChIInChI=1S/C19H34N4S.HI/c1-4-20-19(22-14-18-10-9-17(3)24-18)21-11-5-6-12-23-13-7-8-16(2)15-23;/h9-10,16H,4-8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyILEVYQPDGXILEF-UHFFFAOYSA-N
XLogP4.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.24
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-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111898407
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111899237
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375660
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973019
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968466
1-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109431100
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111898446
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111672243
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893711
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899427

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898672) is 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCCCCN1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ILEVYQPDGXILEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4S.HI/c1-4-20-19(22-14-18-10-9-17(3)24-18)21-11-5-6-12-23-13-7-8-16(2)15-23;/h9-10,16H,4-8,11-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 478.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).