1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C17H38IN5O — CID 111401738

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN1CCN(CCN/C(=N/C)NCCCOCC(C)C)CC1.I
InChIInChI=1S/C17H37N5O.HI/c1-5-21-10-12-22(13-11-21)9-8-20-17(18-4)19-7-6-14-23-15-16(2)3;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyLNFYZZPNAXJNPS-UHFFFAOYSA-N
MW455.43 g/mol
LogP1.47
Rot. Bonds10

About 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111401738) has the molecular formula C17H38IN5O and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111401738
Molecular FormulaC17H38IN5O
Molecular Weight455.43 g/mol
Exact Mass455.21
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN1CCN(CCN/C(=N/C)NCCCOCC(C)C)CC1.I
InChIInChI=1S/C17H37N5O.HI/c1-5-21-10-12-22(13-11-21)9-8-20-17(18-4)19-7-6-14-23-15-16(2)3;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyLNFYZZPNAXJNPS-UHFFFAOYSA-N
XLogP1.47
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111392187
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
tert-butyl 4-[3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111402312
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403430
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768582
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401004
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111402433
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111401738) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN1CCN(CCN/C(=N/C)NCCCOCC(C)C)CC1.I.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is LNFYZZPNAXJNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O.HI/c1-5-21-10-12-22(13-11-21)9-8-20-17(18-4)19-7-6-14-23-15-16(2)3;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111401738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).