1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C21H36IN5O3 — CID 111679271

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H35N5O3.HI/c1-5-22-21(23-9-10-25-11-13-26(14-12-25)18(3)27)24-16-17(2)29-20-8-6-7-19(15-20)28-4;/h6-8,15,17H,5,9-14,16H2,1-4H3,(H2,22,23,24);1H
InChIKeyJJORPZFEKAIGOX-UHFFFAOYSA-N
MW533.46 g/mol
LogP1.80
Rot. Bonds9

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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111679271) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111679271
Molecular FormulaC21H36IN5O3
Molecular Weight533.46 g/mol
Exact Mass533.19
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H35N5O3.HI/c1-5-22-21(23-9-10-25-11-13-26(14-12-25)18(3)27)24-16-17(2)29-20-8-6-7-19(15-20)28-4;/h6-8,15,17H,5,9-14,16H2,1-4H3,(H2,22,23,24);1H
InChIKeyJJORPZFEKAIGOX-UHFFFAOYSA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111679265
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715
1-ethyl-2-[2-(3-methylphenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111502049
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111503041
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111502548
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890795

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111679271) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is JJORPZFEKAIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-5-22-21(23-9-10-25-11-13-26(14-12-25)18(3)27)24-16-17(2)29-20-8-6-7-19(15-20)28-4;/h6-8,15,17H,5,9-14,16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111679271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).