1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

C20H36N4O3S2 — CID 111717546

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCCC2)s1)C(C)C
InChIInChI=1S/C20H36N4O3S2/c1-5-27-18(16(2)3)11-12-22-20(21-4)23-15-17-9-10-19(28-17)29(25,26)24-13-7-6-8-14-24/h9-10,16,18H,5-8,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyDBUCMDUHCZVKHG-UHFFFAOYSA-N
MW444.67 g/mol
LogP3.04
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111717546) has the molecular formula C20H36N4O3S2 and a molecular weight of 444.67 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111717546
Molecular FormulaC20H36N4O3S2
Molecular Weight444.67 g/mol
Exact Mass444.22
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCCC2)s1)C(C)C
InChIInChI=1S/C20H36N4O3S2/c1-5-27-18(16(2)3)11-12-22-20(21-4)23-15-17-9-10-19(28-17)29(25,26)24-13-7-6-8-14-24/h9-10,16,18H,5-8,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyDBUCMDUHCZVKHG-UHFFFAOYSA-N
XLogP3.04
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111228953
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111606295
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 109468961
2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111579597
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191465
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111522545
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111718708
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111857284
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111717546) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is CCOC(CCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCCC2)s1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is DBUCMDUHCZVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3S2/c1-5-27-18(16(2)3)11-12-22-20(21-4)23-15-17-9-10-19(28-17)29(25,26)24-13-7-6-8-14-24/h9-10,16,18H,5-8,11-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 444.67 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111717546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).