1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

C22H37IN4O3 — CID 111840340

IUPAC1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCC2)CCOCC1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C22H36N4O3.HI/c1-3-23-21(24-12-17-29-20-8-6-19(27-2)7-9-20)25-18-22(10-15-28-16-11-22)26-13-4-5-14-26;/h6-9H,3-5,10-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyHZTOOOIEHYKPQB-UHFFFAOYSA-N
MW532.47 g/mol
LogP2.89
Rot. Bonds9

About 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111840340) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111840340
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCC2)CCOCC1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C22H36N4O3.HI/c1-3-23-21(24-12-17-29-20-8-6-19(27-2)7-9-20)25-18-22(10-15-28-16-11-22)26-13-4-5-14-26;/h6-9H,3-5,10-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyHZTOOOIEHYKPQB-UHFFFAOYSA-N
XLogP2.89
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497360
1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834789
1-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475094
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972329
1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119140085
1-ethyl-3-propan-2-yl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111834702
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834301
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971534
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003241
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111826890
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276688

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (CID 111840340) is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCC2)CCOCC1)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HZTOOOIEHYKPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-3-23-21(24-12-17-29-20-8-6-19(27-2)7-9-20)25-18-22(10-15-28-16-11-22)26-13-4-5-14-26;/h6-9H,3-5,10-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111840340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).