1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

C19H41N5 — CID 111195874

IUPAC1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCCCCC(C)N/C(=N/CC(C)CN1CCN(C)CC1)NCC
InChIInChI=1S/C19H41N5/c1-6-8-9-10-18(4)22-19(20-7-2)21-15-17(3)16-24-13-11-23(5)12-14-24/h17-18H,6-16H2,1-5H3,(H2,20,21,22)
InChIKeyJSGBSWJCYHGLPR-UHFFFAOYSA-N
MW339.57 g/mol
LogP2.39
Rot. Bonds10

About 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111195874) has the molecular formula C19H41N5 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111195874
Molecular FormulaC19H41N5
Molecular Weight339.57 g/mol
Exact Mass339.34
IUPAC Name1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCCCCC(C)N/C(=N/CC(C)CN1CCN(C)CC1)NCC
InChIInChI=1S/C19H41N5/c1-6-8-9-10-18(4)22-19(20-7-2)21-15-17(3)16-24-13-11-23(5)12-14-24/h17-18H,6-16H2,1-5H3,(H2,20,21,22)
InChIKeyJSGBSWJCYHGLPR-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111127760
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110999867
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111002635
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212368
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127335
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474056
1-ethyl-3-heptan-2-yl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111195780
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
CID 111195298
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204092

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111195874) is 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is CCCCCC(C)N/C(=N/CC(C)CN1CCN(C)CC1)NCC.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is JSGBSWJCYHGLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5/c1-6-8-9-10-18(4)22-19(20-7-2)21-15-17(3)16-24-13-11-23(5)12-14-24/h17-18H,6-16H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine 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-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111195874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).