1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide

C21H45IN6 — CID 111568768

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N/C)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C21H44N6.HI/c1-5-20-9-7-8-11-27(20)12-10-23-21(22-4)24-17-19(3)18-26-15-13-25(6-2)14-16-26;/h19-20H,5-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyIENBSWBUSVFSSR-UHFFFAOYSA-N
MW508.54 g/mol
LogP2.31
Rot. Bonds9

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111568768) has the molecular formula C21H45IN6 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111568768
Molecular FormulaC21H45IN6
Molecular Weight508.54 g/mol
Exact Mass508.28
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N/C)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C21H44N6.HI/c1-5-20-9-7-8-11-27(20)12-10-23-21(22-4)24-17-19(3)18-26-15-13-25(6-2)14-16-26;/h19-20H,5-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyIENBSWBUSVFSSR-UHFFFAOYSA-N
XLogP2.31
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111262732
1-(cyclopropylmethyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568492
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111371374
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111568377
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111247702
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111568032
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568819
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568351
2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111567802

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111568768) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide is CCC1CCCCN1CCN/C(=N/C)NCC(C)CN1CCN(CC)CC1.I.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is IENBSWBUSVFSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N6.HI/c1-5-20-9-7-8-11-27(20)12-10-23-21(22-4)24-17-19(3)18-26-15-13-25(6-2)14-16-26;/h19-20H,5-18H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 508.54 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111568768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).