2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine

C17H31N5S — CID 111898503

IUPAC2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C17H31N5S/c1-14(13-22-9-7-21(4)8-10-22)11-19-17(18-3)20-12-16-6-5-15(2)23-16/h5-6,14H,7-13H2,1-4H3,(H2,18,19,20)
InChIKeyVEFVJIBWIXFUFF-UHFFFAOYSA-N
MW337.54 g/mol
LogP1.61
Rot. Bonds6

About 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine

2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111898503) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111898503
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC Name2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C17H31N5S/c1-14(13-22-9-7-21(4)8-10-22)11-19-17(18-3)20-12-16-6-5-15(2)23-16/h5-6,14H,7-13H2,1-4H3,(H2,18,19,20)
InChIKeyVEFVJIBWIXFUFF-UHFFFAOYSA-N
XLogP1.61
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 51.61
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

2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259950
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957096
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine
CID 111359064
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359063
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899370
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954054
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110949950
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837176
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326758
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284726
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857286

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111898503) is 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(C)s1)NCC(C)CN1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is VEFVJIBWIXFUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-14(13-22-9-7-21(4)8-10-22)11-19-17(18-3)20-12-16-6-5-15(2)23-16/h5-6,14H,7-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 337.54 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111898503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).