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

C19H28N6S — CID 111257299

IUPAC1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCc1cccs1
InChIInChI=1S/C19H28N6S/c1-3-20-19(23-15-17-7-5-13-26-17)22-14-16-6-4-8-21-18(16)25-11-9-24(2)10-12-25/h4-8,13H,3,9-12,14-15H2,1-2H3,(H2,20,22,23)
InChIKeyIIKTZGPVNUUKFI-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.15
Rot. Bonds6

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

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257299) has the molecular formula C19H28N6S and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111257299
Molecular FormulaC19H28N6S
Molecular Weight372.54 g/mol
Exact Mass372.21
IUPAC Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCc1cccs1
InChIInChI=1S/C19H28N6S/c1-3-20-19(23-15-17-7-5-13-26-17)22-14-16-6-4-8-21-18(16)25-11-9-24(2)10-12-25/h4-8,13H,3,9-12,14-15H2,1-2H3,(H2,20,22,23)
InChIKeyIIKTZGPVNUUKFI-UHFFFAOYSA-N
XLogP2.15
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.15
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-(2-thiophen-2-ylethyl)guanidine
CID 111350468
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
CID 110980601
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980600
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111177046
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111228750
1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111673195
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853408
1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111582383
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
1-ethyl-3-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111173698

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111257299) is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is IIKTZGPVNUUKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6S/c1-3-20-19(23-15-17-7-5-13-26-17)22-14-16-6-4-8-21-18(16)25-11-9-24(2)10-12-25/h4-8,13H,3,9-12,14-15H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 372.54 g/mol, XLogP of 2.15, 6 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-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).