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

C17H31IN4S — CID 111957700

IUPAC1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCC1CCN(C)CC1.I
InChIInChI=1S/C17H30N4S.HI/c1-4-15-6-7-16(22-15)13-20-17(18-5-2)19-12-14-8-10-21(3)11-9-14;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyBFTJUZFBUGPQPL-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.33
Rot. Bonds6

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

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111957700) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111957700
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCC1CCN(C)CC1.I
InChIInChI=1S/C17H30N4S.HI/c1-4-15-6-7-16(22-15)13-20-17(18-5-2)19-12-14-8-10-21(3)11-9-14;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyBFTJUZFBUGPQPL-UHFFFAOYSA-N
XLogP3.33
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.33
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-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111957280
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111534331
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111898446
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111391466
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018635
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899428
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411487
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957873

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111957700) is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CC)s1)NCC1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BFTJUZFBUGPQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-4-15-6-7-16(22-15)13-20-17(18-5-2)19-12-14-8-10-21(3)11-9-14;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111957700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).