1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C20H37N5OS — CID 111653740

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H37N5OS/c1-6-21-19(23-15-20(4,26)17-7-12-27-14-17)22-13-18(16(2)3)25-10-8-24(5)9-11-25/h7,12,14,16,18,26H,6,8-11,13,15H2,1-5H3,(H2,21,22,23)
InChIKeyOLHOKOHMEQONJS-UHFFFAOYSA-N
MW395.62 g/mol
LogP1.78
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111653740) has the molecular formula C20H37N5OS and a molecular weight of 395.62 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111653740
Molecular FormulaC20H37N5OS
Molecular Weight395.62 g/mol
Exact Mass395.27
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H37N5OS/c1-6-21-19(23-15-20(4,26)17-7-12-27-14-17)22-13-18(16(2)3)25-10-8-24(5)9-11-25/h7,12,14,16,18,26H,6,8-11,13,15H2,1-5H3,(H2,21,22,23)
InChIKeyOLHOKOHMEQONJS-UHFFFAOYSA-N
XLogP1.78
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 51.78
H-Bond Donors ≤ 53
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-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654635
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111655240
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 109416878
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609238
1-(cyclopropylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653750
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655357
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111654373
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899438
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylcyclopropyl)guanidine
CID 111654374
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111654747

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111653740) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is OLHOKOHMEQONJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5OS/c1-6-21-19(23-15-20(4,26)17-7-12-27-14-17)22-13-18(16(2)3)25-10-8-24(5)9-11-25/h7,12,14,16,18,26H,6,8-11,13,15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 395.62 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111653740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).