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

C17H31N5OS — CID 109418972

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC1CN(C)CCN1C
InChIInChI=1S/C17H31N5OS/c1-5-18-16(19-11-14-12-21(3)8-9-22(14)4)20-13-17(2,23)15-7-6-10-24-15/h6-7,10,14,23H,5,8-9,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyMDIRZZYOWBERLQ-UHFFFAOYSA-N
MW353.54 g/mol
LogP0.76
Rot. Bonds6

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

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109418972) has the molecular formula C17H31N5OS and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109418972
Molecular FormulaC17H31N5OS
Molecular Weight353.54 g/mol
Exact Mass353.22
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC1CN(C)CCN1C
InChIInChI=1S/C17H31N5OS/c1-5-18-16(19-11-14-12-21(3)8-9-22(14)4)20-13-17(2,23)15-7-6-10-24-15/h6-7,10,14,23H,5,8-9,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyMDIRZZYOWBERLQ-UHFFFAOYSA-N
XLogP0.76
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 50.76
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-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109419804
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 109419970
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419309
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109420092
1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419270
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 109420304
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109420091
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 109420466
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 109419597

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109418972) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCC1CN(C)CCN1C.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is MDIRZZYOWBERLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS/c1-5-18-16(19-11-14-12-21(3)8-9-22(14)4)20-13-17(2,23)15-7-6-10-24-15/h6-7,10,14,23H,5,8-9,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 353.54 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109418972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).