1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C19H28IN3O3 — CID 109492014

IUPAC1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC(O)c1cccc(OC(C)C)c1.I
InChIInChI=1S/C19H27N3O3.HI/c1-4-20-19(21-12-17-9-6-10-24-17)22-13-18(23)15-7-5-8-16(11-15)25-14(2)3;/h5-11,14,18,23H,4,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyJCSGYBMGLFKYMM-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.47
Rot. Bonds8

About 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109492014) has the molecular formula C19H28IN3O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID109492014
Molecular FormulaC19H28IN3O3
Molecular Weight473.36 g/mol
Exact Mass473.12
IUPAC Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC(O)c1cccc(OC(C)C)c1.I
InChIInChI=1S/C19H27N3O3.HI/c1-4-20-19(21-12-17-9-6-10-24-17)22-13-18(23)15-7-5-8-16(11-15)25-14(2)3;/h5-11,14,18,23H,4,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyJCSGYBMGLFKYMM-UHFFFAOYSA-N
XLogP3.47
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyl)-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494302
1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 110057608
4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109491402
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491231
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491471
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491944
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937529
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 109491674
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491107
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491058
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109492083

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109492014) is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCC(O)c1cccc(OC(C)C)c1.I.
What is the InChIKey of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is JCSGYBMGLFKYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.HI/c1-4-20-19(21-12-17-9-6-10-24-17)22-13-18(23)15-7-5-8-16(11-15)25-14(2)3;/h5-11,14,18,23H,4,12-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109492014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).