2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide

C21H36IN5O2 — CID 111589681

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C21H35N5O2.HI/c1-5-22-21(23-9-8-19-7-6-17(2)20(16-19)28-4)24-10-11-25-12-14-26(15-13-25)18(3)27;/h6-7,16H,5,8-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyHMEXOWZSSJHMQB-UHFFFAOYSA-N
MW517.46 g/mol
LogP1.88
Rot. Bonds8

About 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111589681) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111589681
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C21H35N5O2.HI/c1-5-22-21(23-9-8-19-7-6-17(2)20(16-19)28-4)24-10-11-25-12-14-26(15-13-25)18(3)27;/h6-7,16H,5,8-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyHMEXOWZSSJHMQB-UHFFFAOYSA-N
XLogP1.88
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 51.88
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-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111588475
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111588458
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111590047
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589725
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562933
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589726
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111588614
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111588793
N-cyclopentyl-3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111589529
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111214260

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111589681) is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCN(C(C)=O)CC1)NCCc1ccc(C)c(OC)c1.I.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is HMEXOWZSSJHMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-5-22-21(23-9-8-19-7-6-17(2)20(16-19)28-4)24-10-11-25-12-14-26(15-13-25)18(3)27;/h6-7,16H,5,8-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111589681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).