2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine

C23H35N3O4 — CID 111660659

IUPAC2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCOCc1ccc(OC)cc1
InChIInChI=1S/C23H35N3O4/c1-6-24-22(26-16-23(4,27)21-14-17(2)30-18(21)3)25-12-7-13-29-15-19-8-10-20(28-5)11-9-19/h8-11,14,27H,6-7,12-13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyIITYIJFCEIXOLE-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.27
Rot. Bonds11

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine (PubChem CID 111660659) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
PubChem CID111660659
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCOCc1ccc(OC)cc1
InChIInChI=1S/C23H35N3O4/c1-6-24-22(26-16-23(4,27)21-14-17(2)30-18(21)3)25-12-7-13-29-15-19-8-10-20(28-5)11-9-19/h8-11,14,27H,6-7,12-13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyIITYIJFCEIXOLE-UHFFFAOYSA-N
XLogP3.27
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.27
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'}

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Related Compounds

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111661043
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111660835
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111660832
1-butyl-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111661046
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111661015
N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111661983
ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111660273
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111664527
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111660367
N-cyclopropyl-4-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]butanamide
CID 111662011
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111660499
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111660316

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine (CID 111660659) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine.
What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCOCc1ccc(OC)cc1.
What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The InChIKey is IITYIJFCEIXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-6-24-22(26-16-23(4,27)21-14-17(2)30-18(21)3)25-12-7-13-29-15-19-8-10-20(28-5)11-9-19/h8-11,14,27H,6-7,12-13,15-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine has a molecular weight of 417.55 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine is sourced from PubChem (CID 111660659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).