1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

C18H32N4O3S2 — CID 111224019

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCCCOCC
InChIInChI=1S/C18H32N4O3S2/c1-3-19-18(20-11-8-14-25-4-2)21-15-16-9-10-17(26-16)27(23,24)22-12-6-5-7-13-22/h9-10H,3-8,11-15H2,1-2H3,(H2,19,20,21)
InChIKeyOKZOUKJUMHINEH-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.40
Rot. Bonds10

About 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111224019) has the molecular formula C18H32N4O3S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111224019
Molecular FormulaC18H32N4O3S2
Molecular Weight416.61 g/mol
Exact Mass416.19
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCCCOCC
InChIInChI=1S/C18H32N4O3S2/c1-3-19-18(20-11-8-14-25-4-2)21-15-16-9-10-17(26-16)27(23,24)22-12-6-5-7-13-22/h9-10H,3-8,11-15H2,1-2H3,(H2,19,20,21)
InChIKeyOKZOUKJUMHINEH-UHFFFAOYSA-N
XLogP2.40
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.40
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'}

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Related Compounds

1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350297
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111390951
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111528400
1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111158401

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111224019) is 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is OKZOUKJUMHINEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S2/c1-3-19-18(20-11-8-14-25-4-2)21-15-16-9-10-17(26-16)27(23,24)22-12-6-5-7-13-22/h9-10H,3-8,11-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 416.61 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111224019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).