1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

C21H36IN3O3 — CID 111245740

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C21H35N3O3.HI/c1-4-22-20(24-16-21(25)12-7-8-13-21)23-14-11-17-9-10-18(26-5-2)19(15-17)27-6-3;/h9-10,15,25H,4-8,11-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyRAYLJDZIPMHDQU-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.50
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111245740) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111245740
Molecular FormulaC21H36IN3O3
Molecular Weight505.44 g/mol
Exact Mass505.18
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C21H35N3O3.HI/c1-4-22-20(24-16-21(25)12-7-8-13-21)23-14-11-17-9-10-18(26-5-2)19(15-17)27-6-3;/h9-10,15,25H,4-8,11-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyRAYLJDZIPMHDQU-UHFFFAOYSA-N
XLogP3.50
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.50
H-Bond Donors ≤ 53
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-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111983349
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111214355
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111987084
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111245627
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712624
N-cyclopropyl-2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111246377
3-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987569
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111245884
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
CID 111246213
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998412

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (CID 111245740) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCC1)NCCc1ccc(OCC)c(OCC)c1.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is RAYLJDZIPMHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-4-22-20(24-16-21(25)12-7-8-13-21)23-14-11-17-9-10-18(26-5-2)19(15-17)27-6-3;/h9-10,15,25H,4-8,11-14,16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).