1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

C19H35N5S — CID 111892965

IUPAC1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C19H35N5S/c1-5-20-19(22-14-18-17(4)7-12-25-18)21-13-16(3)15-24-10-8-23(6-2)9-11-24/h7,12,16H,5-6,8-11,13-15H2,1-4H3,(H2,20,21,22)
InChIKeyYWTCMCLPUCAHCA-UHFFFAOYSA-N
MW365.59 g/mol
LogP2.39
Rot. Bonds8

About 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111892965) has the molecular formula C19H35N5S and a molecular weight of 365.59 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111892965
Molecular FormulaC19H35N5S
Molecular Weight365.59 g/mol
Exact Mass365.26
IUPAC Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C19H35N5S/c1-5-20-19(22-14-18-17(4)7-12-25-18)21-13-16(3)15-24-10-8-23(6-2)9-11-24/h7,12,16H,5-6,8-11,13-15H2,1-4H3,(H2,20,21,22)
InChIKeyYWTCMCLPUCAHCA-UHFFFAOYSA-N
XLogP2.39
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 52.39
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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111360411
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245042
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259953
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259976
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654635

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111892965) is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCC(C)CN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is YWTCMCLPUCAHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5S/c1-5-20-19(22-14-18-17(4)7-12-25-18)21-13-16(3)15-24-10-8-23(6-2)9-11-24/h7,12,16H,5-6,8-11,13-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 365.59 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111892965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).