1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine

C17H28N6 — CID 110980601

IUPAC1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1cccnc1N1CCN(C)CC1)NCC
InChIInChI=1S/C17H28N6/c1-4-8-20-17(18-5-2)21-14-15-7-6-9-19-16(15)23-12-10-22(3)11-13-23/h4,6-7,9H,1,5,8,10-14H2,2-3H3,(H2,18,20,21)
InChIKeyHFKZZDVEWZVYAN-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.07
Rot. Bonds6

About 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine (PubChem CID 110980601) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
PubChem CID110980601
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1cccnc1N1CCN(C)CC1)NCC
InChIInChI=1S/C17H28N6/c1-4-8-20-17(18-5-2)21-14-15-7-6-9-19-16(15)23-12-10-22(3)11-13-23/h4,6-7,9H,1,5,8,10-14H2,2-3H3,(H2,18,20,21)
InChIKeyHFKZZDVEWZVYAN-UHFFFAOYSA-N
XLogP1.07
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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-(thiophen-2-ylmethyl)guanidine
CID 111257299
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111350468
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-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899232
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111652558
1-ethyl-3-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111173698
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110998329
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864496
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387558
4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962732
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine (CID 110980601) is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1cccnc1N1CCN(C)CC1)NCC.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine?
The InChIKey is HFKZZDVEWZVYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6/c1-4-8-20-17(18-5-2)21-14-15-7-6-9-19-16(15)23-12-10-22(3)11-13-23/h4,6-7,9H,1,5,8,10-14H2,2-3H3,(H2,18,20,21).
What are the key properties of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine has a molecular weight of 316.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110980601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).