1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

C21H35IN4O3 — CID 111410810

IUPAC1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C21H34N4O3.HI/c1-4-22-21(23-12-11-20(26)25-14-5-6-17(2)16-25)24-13-15-28-19-9-7-18(27-3)8-10-19;/h7-10,17H,4-6,11-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyUFCRXFVSVIFUOB-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.90
Rot. Bonds9

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

1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (PubChem CID 111410810) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
PubChem CID111410810
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C21H34N4O3.HI/c1-4-22-21(23-12-11-20(26)25-14-5-6-17(2)16-25)24-13-15-28-19-9-7-18(27-3)8-10-19;/h7-10,17H,4-6,11-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyUFCRXFVSVIFUOB-UHFFFAOYSA-N
XLogP2.90
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.90
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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111558829
1-ethyl-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932793
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenoxyethyl)guanidine
CID 111005811
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111787423
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535
N-[3-(4-methoxyphenoxy)propyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144532
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111410686
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410683
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111409985
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005524
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111840338
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
CID 111290933

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (CID 111410810) is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCCC(C)C1)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The InChIKey is UFCRXFVSVIFUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-4-22-21(23-12-11-20(26)25-14-5-6-17(2)16-25)24-13-15-28-19-9-7-18(27-3)8-10-19;/h7-10,17H,4-6,11-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111410810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).