1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine

C19H41N5 — CID 111195298

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

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine (PubChem CID 111195298) has the molecular formula C19H41N5 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
PubChem CID111195298
Molecular FormulaC19H41N5
Molecular Weight339.57 g/mol
Exact Mass339.34
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C19H41N5/c1-6-8-9-10-18(4)22-19(20-5)21-15-17(3)16-24-13-11-23(7-2)12-14-24/h17-18H,6-16H2,1-5H3,(H2,20,21,22)
InChIKeySXSJKYHJOBMAII-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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002640
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine
CID 111195782
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
CID 111195376
1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111195875
2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111002633
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212906
2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111002632
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125471
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine
CID 111212869
1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111944741

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine (CID 111195298) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine is CCCCCC(C)N/C(=N\C)NCC(C)CN1CCN(CC)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine?
The InChIKey is SXSJKYHJOBMAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5/c1-6-8-9-10-18(4)22-19(20-5)21-15-17(3)16-24-13-11-23(7-2)12-14-24/h17-18H,6-16H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine is sourced from PubChem (CID 111195298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).