1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C20H42IN5O2 — CID 111647559

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCOCC2CCOC2)CC1.I
InChIInChI=1S/C20H41N5O2.HI/c1-3-24-11-13-25(14-12-24)10-5-4-8-22-20(21-2)23-9-6-15-26-17-19-7-16-27-18-19;/h19H,3-18H2,1-2H3,(H2,21,22,23);1H
InChIKeyVYFGRXOZLSNNLQ-UHFFFAOYSA-N
MW511.49 g/mol
LogP1.63
Rot. Bonds12

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111647559) has the molecular formula C20H42IN5O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111647559
Molecular FormulaC20H42IN5O2
Molecular Weight511.49 g/mol
Exact Mass511.24
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCOCC2CCOC2)CC1.I
InChIInChI=1S/C20H41N5O2.HI/c1-3-24-11-13-25(14-12-24)10-5-4-8-22-20(21-2)23-9-6-15-26-17-19-7-16-27-18-19;/h19H,3-18H2,1-2H3,(H2,21,22,23);1H
InChIKeyVYFGRXOZLSNNLQ-UHFFFAOYSA-N
XLogP1.63
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644144
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645274
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648383
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647028
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
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
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647572

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111647559) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN1CCN(CCCCN/C(=N/C)NCCCOCC2CCOC2)CC1.I.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is VYFGRXOZLSNNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O2.HI/c1-3-24-11-13-25(14-12-24)10-5-4-8-22-20(21-2)23-9-6-15-26-17-19-7-16-27-18-19;/h19H,3-18H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 511.49 g/mol, XLogP of 1.63, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111647559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).