1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

C17H22IN3O4 — CID 110937367

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H21N3O4.HI/c1-2-18-17(20-11-14-4-3-8-21-14)19-7-9-22-13-5-6-15-16(10-13)24-12-23-15;/h3-6,8,10H,2,7,9,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyBXLPOIGASZMPQP-UHFFFAOYSA-N
MW459.28 g/mol
LogP2.76
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110937367) has the molecular formula C17H22IN3O4 and a molecular weight of 459.28 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110937367
Molecular FormulaC17H22IN3O4
Molecular Weight459.28 g/mol
Exact Mass459.07
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H21N3O4.HI/c1-2-18-17(20-11-14-4-3-8-21-14)19-7-9-22-13-5-6-15-16(10-13)24-12-23-15;/h3-6,8,10H,2,7,9,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyBXLPOIGASZMPQP-UHFFFAOYSA-N
XLogP2.76
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
CID 111151244
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 110937751
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790021
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675594
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374044
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111790022
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191649
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944767
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111213404
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493621

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 110937367) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCCOc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is BXLPOIGASZMPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.HI/c1-2-18-17(20-11-14-4-3-8-21-14)19-7-9-22-13-5-6-15-16(10-13)24-12-23-15;/h3-6,8,10H,2,7,9,11-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.28 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110937367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).