1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C20H31IN4O3S — CID 110056903

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCC(O)(C/N=C(\NCCc1ccco1)NCCN1CCOCC1)c1cccs1.I
InChIInChI=1S/C20H30N4O3S.HI/c1-20(25,18-5-3-15-28-18)16-23-19(21-7-6-17-4-2-12-27-17)22-8-9-24-10-13-26-14-11-24;/h2-5,12,15,25H,6-11,13-14,16H2,1H3,(H2,21,22,23);1H
InChIKeyBFXUXEMJTIOODJ-UHFFFAOYSA-N
MW534.46 g/mol
LogP2.28
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 110056903) has the molecular formula C20H31IN4O3S and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID110056903
Molecular FormulaC20H31IN4O3S
Molecular Weight534.46 g/mol
Exact Mass534.12
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCC(O)(C/N=C(\NCCc1ccco1)NCCN1CCOCC1)c1cccs1.I
InChIInChI=1S/C20H30N4O3S.HI/c1-20(25,18-5-3-15-28-18)16-23-19(21-7-6-17-4-2-12-27-17)22-8-9-24-10-13-26-14-11-24;/h2-5,12,15,25H,6-11,13-14,16H2,1H3,(H2,21,22,23);1H
InChIKeyBFXUXEMJTIOODJ-UHFFFAOYSA-N
XLogP2.28
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 110056903) is 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CC(O)(C/N=C(\NCCc1ccco1)NCCN1CCOCC1)c1cccs1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is BFXUXEMJTIOODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S.HI/c1-20(25,18-5-3-15-28-18)16-23-19(21-7-6-17-4-2-12-27-17)22-8-9-24-10-13-26-14-11-24;/h2-5,12,15,25H,6-11,13-14,16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 534.46 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110056903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).