1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H29IN4S — CID 111316731

IUPAC1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H28N4S.HI/c1-4-17-16(18-11-14-7-10-21-12-14)19-15-5-8-20(9-6-15)13(2)3;/h7,10,12-13,15H,4-6,8-9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeyCXJADXVPBFCCFE-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.29
Rot. Bonds5

About 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111316731) has the molecular formula C16H29IN4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111316731
Molecular FormulaC16H29IN4S
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H28N4S.HI/c1-4-17-16(18-11-14-7-10-21-12-14)19-15-5-8-20(9-6-15)13(2)3;/h7,10,12-13,15H,4-6,8-9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeyCXJADXVPBFCCFE-UHFFFAOYSA-N
XLogP3.29
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.29
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-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111985082
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317711
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319219
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317000
1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996718
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111316731) is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is CXJADXVPBFCCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S.HI/c1-4-17-16(18-11-14-7-10-21-12-14)19-15-5-8-20(9-6-15)13(2)3;/h7,10,12-13,15H,4-6,8-9,11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 436.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111316731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).