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

C17H31N5S — CID 111940393

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C17H31N5S/c1-4-18-17(20-13-16-6-11-23-14-16)19-12-15(3)22-9-7-21(5-2)8-10-22/h6,11,14-15H,4-5,7-10,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyPOLSWJDKZVZCTB-UHFFFAOYSA-N
MW337.54 g/mol
LogP1.83
Rot. Bonds7

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940393) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111940393
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C17H31N5S/c1-4-18-17(20-13-16-6-11-23-14-16)19-12-15(3)22-9-7-21(5-2)8-10-22/h6,11,14-15H,4-5,7-10,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyPOLSWJDKZVZCTB-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941006
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111243459
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111844642
1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111011489
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111691000
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111197621
1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
CID 111125859
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421136
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941381
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704578
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555906

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111940393) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCC(C)N1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is POLSWJDKZVZCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-4-18-17(20-13-16-6-11-23-14-16)19-12-15(3)22-9-7-21(5-2)8-10-22/h6,11,14-15H,4-5,7-10,12-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 337.54 g/mol, XLogP of 1.83, 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-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).