1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide

C21H33IN4O3 — CID 111255400

IUPAC1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESCN(CCC/N=C(\NCCOCCO)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C21H32N4O3.HI/c1-25(19-7-3-2-4-8-19)14-6-11-22-21(24-13-17-27-18-15-26)23-12-10-20-9-5-16-28-20;/h2-5,7-9,16,26H,6,10-15,17-18H2,1H3,(H2,22,23,24);1H
InChIKeyOCWGYKFHSRMMHY-UHFFFAOYSA-N
MW516.42 g/mol
LogP2.51
Rot. Bonds13

About 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 111255400) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
PubChem CID111255400
Molecular FormulaC21H33IN4O3
Molecular Weight516.42 g/mol
Exact Mass516.16
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESCN(CCC/N=C(\NCCOCCO)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C21H32N4O3.HI/c1-25(19-7-3-2-4-8-19)14-6-11-22-21(24-13-17-27-18-15-26)23-12-10-20-9-5-16-28-20;/h2-5,7-9,16,26H,6,10-15,17-18H2,1H3,(H2,22,23,24);1H
InChIKeyOCWGYKFHSRMMHY-UHFFFAOYSA-N
XLogP2.51
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
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-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922976
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648605
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
CID 110051856
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111541568
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979668
4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide
CID 110055026
1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015666
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059911
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111255389
1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 110059846
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111769874

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide (CID 111255400) is 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide is CN(CCC/N=C(\NCCOCCO)NCCc1ccco1)c1ccccc1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The InChIKey is OCWGYKFHSRMMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-25(19-7-3-2-4-8-19)14-6-11-22-21(24-13-17-27-18-15-26)23-12-10-20-9-5-16-28-20;/h2-5,7-9,16,26H,6,10-15,17-18H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 2.51, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111255400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).