3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C18H38IN5 — CID 109497508

IUPAC3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C18H37N5.HI/c1-5-7-9-12-21(4)18(19-3)20-11-8-10-13-23-16-14-22(6-2)15-17-23;/h5H,1,6-17H2,2-4H3,(H,19,20);1H
InChIKeyGBUKNJCAFKPKQL-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.50
Rot. Bonds10

About 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497508) has the molecular formula C18H38IN5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497508
Molecular FormulaC18H38IN5
Molecular Weight451.44 g/mol
Exact Mass451.22
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C18H37N5.HI/c1-5-7-9-12-21(4)18(19-3)20-11-8-10-13-23-16-14-22(6-2)15-17-23;/h5H,1,6-17H2,2-4H3,(H,19,20);1H
InChIKeyGBUKNJCAFKPKQL-UHFFFAOYSA-N
XLogP2.50
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109496114
tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 109497711
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 109499111
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109499112
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497188
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273744
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109497508) is 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCCCCN1CCN(CC)CC1.I.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is GBUKNJCAFKPKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5.HI/c1-5-7-9-12-21(4)18(19-3)20-11-8-10-13-23-16-14-22(6-2)15-17-23;/h5H,1,6-17H2,2-4H3,(H,19,20);1H.
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 451.44 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).