1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine

C17H31N5S — CID 111259953

IUPAC1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C17H31N5S/c1-4-18-17(20-13-16-6-5-11-23-16)19-12-15(2)14-22-9-7-21(3)8-10-22/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,18,19,20)
InChIKeyXXHPSFVRSXMNDK-UHFFFAOYSA-N
MW337.54 g/mol
LogP1.69
Rot. Bonds7

About 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259953) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111259953
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC Name1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C17H31N5S/c1-4-18-17(20-13-16-6-5-11-23-16)19-12-15(2)14-22-9-7-21(3)8-10-22/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,18,19,20)
InChIKeyXXHPSFVRSXMNDK-UHFFFAOYSA-N
XLogP1.69
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259976
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259950
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956046
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552245
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
CID 111948667
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892965
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673642
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111259953) is 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC(C)CN1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is XXHPSFVRSXMNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-4-18-17(20-13-16-6-5-11-23-16)19-12-15(2)14-22-9-7-21(3)8-10-22/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 337.54 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).