1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine

C19H41N5 — CID 111580194

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCCC(C)C)CC1
InChIInChI=1S/C19H41N5/c1-5-23-14-16-24(17-15-23)13-9-8-12-22-19(20-4)21-11-7-6-10-18(2)3/h18H,5-17H2,1-4H3,(H2,20,21,22)
InChIKeyVTZLGYZHAZHBHH-UHFFFAOYSA-N
MW339.57 g/mol
LogP2.40
Rot. Bonds11

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine (PubChem CID 111580194) has the molecular formula C19H41N5 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
PubChem CID111580194
Molecular FormulaC19H41N5
Molecular Weight339.57 g/mol
Exact Mass339.34
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCCC(C)C)CC1
InChIInChI=1S/C19H41N5/c1-5-23-14-16-24(17-15-23)13-9-8-12-22-19(20-4)21-11-7-6-10-18(2)3/h18H,5-17H2,1-4H3,(H2,20,21,22)
InChIKeyVTZLGYZHAZHBHH-UHFFFAOYSA-N
XLogP2.40
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 52.40
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]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111580092
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
CID 111195376
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204601
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472902
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
tert-butyl N-[2-[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884477
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine
CID 111204618

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine (CID 111580194) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine is CCN1CCN(CCCCN/C(=N/C)NCCCCC(C)C)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine?
The InChIKey is VTZLGYZHAZHBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5/c1-5-23-14-16-24(17-15-23)13-9-8-12-22-19(20-4)21-11-7-6-10-18(2)3/h18H,5-17H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine has a molecular weight of 339.57 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine is sourced from PubChem (CID 111580194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).