1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

C20H30N6S — CID 111350468

IUPAC1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCCc1cccs1
InChIInChI=1S/C20H30N6S/c1-3-21-20(23-10-8-18-7-5-15-27-18)24-16-17-6-4-9-22-19(17)26-13-11-25(2)12-14-26/h4-7,9,15H,3,8,10-14,16H2,1-2H3,(H2,21,23,24)
InChIKeyWEBHPMFASRUGOX-UHFFFAOYSA-N
MW386.57 g/mol
LogP2.19
Rot. Bonds7

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

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111350468) has the molecular formula C20H30N6S and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111350468
Molecular FormulaC20H30N6S
Molecular Weight386.57 g/mol
Exact Mass386.23
IUPAC Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCCc1cccs1
InChIInChI=1S/C20H30N6S/c1-3-21-20(23-10-8-18-7-5-15-27-18)24-16-17-6-4-9-22-19(17)26-13-11-25(2)12-14-26/h4-7,9,15H,3,8,10-14,16H2,1-2H3,(H2,21,23,24)
InChIKeyWEBHPMFASRUGOX-UHFFFAOYSA-N
XLogP2.19
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257299
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111228750
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864496
1-ethyl-2-(quinolin-8-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350257
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111563798
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899232
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980600
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387558
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111700088
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111652558
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111934623

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111350468) is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is WEBHPMFASRUGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6S/c1-3-21-20(23-10-8-18-7-5-15-27-18)24-16-17-6-4-9-22-19(17)26-13-11-25(2)12-14-26/h4-7,9,15H,3,8,10-14,16H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 386.57 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111350468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).