1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide

C22H30IN3O3 — CID 109402305

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCc1ccccc1OC)NC1CCOc2ccccc21.I
InChIInChI=1S/C22H29N3O3.HI/c1-3-23-22(25-19-12-14-28-21-11-7-5-9-18(19)21)24-13-15-27-16-17-8-4-6-10-20(17)26-2;/h4-11,19H,3,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyJUNKMYUHUSDNGG-UHFFFAOYSA-N
MW511.40 g/mol
LogP3.91
Rot. Bonds8

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide (PubChem CID 109402305) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
PubChem CID109402305
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCc1ccccc1OC)NC1CCOc2ccccc21.I
InChIInChI=1S/C22H29N3O3.HI/c1-3-23-22(25-19-12-14-28-21-11-7-5-9-18(19)21)24-13-15-27-16-17-8-4-6-10-20(17)26-2;/h4-11,19H,3,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyJUNKMYUHUSDNGG-UHFFFAOYSA-N
XLogP3.91
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400878
1-cyclopentyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400891
N-[2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111316008
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109405050
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111316081
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-(6-oxopiperidin-3-yl)guanidine
CID 109405427
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109405439
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111906796
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111907388
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109405016
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392223

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide (CID 109402305) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide is CCN/C(=N\CCOCc1ccccc1OC)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?
The InChIKey is JUNKMYUHUSDNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-3-23-22(25-19-12-14-28-21-11-7-5-9-18(19)21)24-13-15-27-16-17-8-4-6-10-20(17)26-2;/h4-11,19H,3,12-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109402305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).