1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C20H43IN6 — CID 111371426

IUPAC1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCCCN1CCCCC1C.I
InChIInChI=1S/C20H42N6.HI/c1-5-21-20(22-10-8-12-25-11-7-6-9-18(25)2)23-17-19(3)26-15-13-24(4)14-16-26;/h18-19H,5-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyHTNISYVNKFJBJZ-UHFFFAOYSA-N
MW494.51 g/mol
LogP2.06
Rot. Bonds8

About 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111371426) has the molecular formula C20H43IN6 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111371426
Molecular FormulaC20H43IN6
Molecular Weight494.51 g/mol
Exact Mass494.26
IUPAC Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCCCN1CCCCC1C.I
InChIInChI=1S/C20H42N6.HI/c1-5-21-20(22-10-8-12-25-11-7-6-9-18(25)2)23-17-19(3)26-15-13-24(4)14-16-26;/h18-19H,5-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyHTNISYVNKFJBJZ-UHFFFAOYSA-N
XLogP2.06
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 52.06
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-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370148
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111946488
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111839177
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839194
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111715628
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111965789
2-(cyclopropylmethyl)-1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111869440
1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111149681
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111260497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111371426) is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)NCCCN1CCCCC1C.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is HTNISYVNKFJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N6.HI/c1-5-21-20(22-10-8-12-25-11-7-6-9-18(25)2)23-17-19(3)26-15-13-24(4)14-16-26;/h18-19H,5-17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 494.51 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111371426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).