1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

C19H41N5 — CID 111127583

IUPAC1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCCCC(CC)CN/C(=N\C)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C19H41N5/c1-6-9-10-18(7-2)16-22-19(20-5)21-15-17(4)24-13-11-23(8-3)12-14-24/h17-18H,6-16H2,1-5H3,(H2,20,21,22)
InChIKeyXZQMFPQEUWNRSA-UHFFFAOYSA-N
MW339.57 g/mol
LogP2.39
Rot. Bonds10

About 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (PubChem CID 111127583) has the molecular formula C19H41N5 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
PubChem CID111127583
Molecular FormulaC19H41N5
Molecular Weight339.57 g/mol
Exact Mass339.34
IUPAC Name1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCCCC(CC)CN/C(=N\C)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C19H41N5/c1-6-9-10-18(7-2)16-22-19(20-5)21-15-17(4)24-13-11-23(8-3)12-14-24/h17-18H,6-16H2,1-5H3,(H2,20,21,22)
InChIKeyXZQMFPQEUWNRSA-UHFFFAOYSA-N
XLogP2.39
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111692770
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111937360
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605205
1-(2-ethylhexyl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111834724
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-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111056108
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387258
1-butyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111158134
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 110957277

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (CID 111127583) is 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is CCCCC(CC)CN/C(=N\C)NCC(C)N1CCN(CC)CC1.
What is the InChIKey of 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The InChIKey is XZQMFPQEUWNRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5/c1-6-9-10-18(7-2)16-22-19(20-5)21-15-17(4)24-13-11-23(8-3)12-14-24/h17-18H,6-16H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine has a molecular weight of 339.57 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111127583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).