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

C17H37N5 — CID 111195782

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCCN1CCN(CC)CC1
InChIInChI=1S/C17H37N5/c1-5-7-8-9-16(3)20-17(18-4)19-10-11-22-14-12-21(6-2)13-15-22/h16H,5-15H2,1-4H3,(H2,18,19,20)
InChIKeyWCJZWEXYYRNXLI-UHFFFAOYSA-N
MW311.52 g/mol
LogP1.76
Rot. Bonds9

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

1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine (PubChem CID 111195782) has the molecular formula C17H37N5 and a molecular weight of 311.52 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine
PubChem CID111195782
Molecular FormulaC17H37N5
Molecular Weight311.52 g/mol
Exact Mass311.30
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCCN1CCN(CC)CC1
InChIInChI=1S/C17H37N5/c1-5-7-8-9-16(3)20-17(18-4)19-10-11-22-14-12-21(6-2)13-15-22/h16H,5-15H2,1-4H3,(H2,18,19,20)
InChIKeyWCJZWEXYYRNXLI-UHFFFAOYSA-N
XLogP1.76
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 51.76
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-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
CID 111195376
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
CID 111195298
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998052
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110998063
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604
2-methyl-1-(5-methylhexan-2-yl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111204089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine (CID 111195782) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine is CCCCCC(C)N/C(=N\C)NCCN1CCN(CC)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine?
The InChIKey is WCJZWEXYYRNXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5/c1-5-7-8-9-16(3)20-17(18-4)19-10-11-22-14-12-21(6-2)13-15-22/h16H,5-15H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine has a molecular weight of 311.52 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-heptan-2-yl-2-methylguanidine is sourced from PubChem (CID 111195782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).