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

C21H37IN4O2 — CID 111791654

IUPAC1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCCOc2cccc(OC)c2)NCC)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-13-25-14-10-18(11-15-25)24-21(22-5-2)23-12-7-16-27-20-9-6-8-19(17-20)26-3;/h6,8-9,17-18H,4-5,7,10-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyOTGJIUMTRUUNJR-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.51
Rot. Bonds10

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

1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111791654) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111791654
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCCOc2cccc(OC)c2)NCC)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-13-25-14-10-18(11-15-25)24-21(22-5-2)23-12-7-16-27-20-9-6-8-19(17-20)26-3;/h6,8-9,17-18H,4-5,7,10-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyOTGJIUMTRUUNJR-UHFFFAOYSA-N
XLogP3.51
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.51
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-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790858
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017376
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109387122
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111190307
N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111017805
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018579
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109387425
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019928
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017499

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111791654) is 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCCOc2cccc(OC)c2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is OTGJIUMTRUUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-13-25-14-10-18(11-15-25)24-21(22-5-2)23-12-7-16-27-20-9-6-8-19(17-20)26-3;/h6,8-9,17-18H,4-5,7,10-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111791654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).