1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide

C20H30IN3O4 — CID 111366562

IUPAC1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C20H29N3O4.HI/c1-5-21-20(23-15(3)17-8-6-14(2)27-17)22-13-16-7-9-18(26-11-10-24)19(12-16)25-4;/h6-9,12,15,24H,5,10-11,13H2,1-4H3,(H2,21,22,23);1H
InChIKeyBOXBNFVTLMBVFZ-UHFFFAOYSA-N
MW503.38 g/mol
LogP3.40
Rot. Bonds9

About 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111366562) has the molecular formula C20H30IN3O4 and a molecular weight of 503.38 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111366562
Molecular FormulaC20H30IN3O4
Molecular Weight503.38 g/mol
Exact Mass503.13
IUPAC Name1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C20H29N3O4.HI/c1-5-21-20(23-15(3)17-8-6-14(2)27-17)22-13-16-7-9-18(26-11-10-24)19(12-16)25-4;/h6-9,12,15,24H,5,10-11,13H2,1-4H3,(H2,21,22,23);1H
InChIKeyBOXBNFVTLMBVFZ-UHFFFAOYSA-N
XLogP3.40
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 53.40
H-Bond Donors ≤ 53
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-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949461
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111366475
1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111321880
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111664566
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111366543
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (CID 111366562) is 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccc(C)o1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BOXBNFVTLMBVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4.HI/c1-5-21-20(23-15(3)17-8-6-14(2)27-17)22-13-16-7-9-18(26-11-10-24)19(12-16)25-4;/h6-9,12,15,24H,5,10-11,13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 503.38 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111366562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).