1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine

C18H38N4 — CID 111128115

IUPAC1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCC1CCN(C)CC1
InChIInChI=1S/C18H38N4/c1-5-7-8-16(6-2)15-21-18(19-3)20-12-9-17-10-13-22(4)14-11-17/h16-17H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyXZASIXUZSJEYDZ-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.10
Rot. Bonds9

About 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine

1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine (PubChem CID 111128115) has the molecular formula C18H38N4 and a molecular weight of 310.53 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
PubChem CID111128115
Molecular FormulaC18H38N4
Molecular Weight310.53 g/mol
Exact Mass310.31
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCC1CCN(C)CC1
InChIInChI=1S/C18H38N4/c1-5-7-8-16(6-2)15-21-18(19-3)20-12-9-17-10-13-22(4)14-11-17/h16-17H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyXZASIXUZSJEYDZ-UHFFFAOYSA-N
XLogP3.10
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-ethylhexyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111128109
1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111128131
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127846
1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111127835
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 110917693
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111937136
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629054
1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810
1-ethyl-2-(2-ethylbutyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111890786
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111010732
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine (CID 111128115) is 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine is CCCCC(CC)CN/C(=N\C)NCCC1CCN(C)CC1.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
The InChIKey is XZASIXUZSJEYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4/c1-5-7-8-16(6-2)15-21-18(19-3)20-12-9-17-10-13-22(4)14-11-17/h16-17H,5-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine?
1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine has a molecular weight of 310.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine is sourced from PubChem (CID 111128115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).