2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

C21H34IN3O3 — CID 109392699

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C21H33N3O3.HI/c1-6-22-21(23-10-7-17-8-11-27-12-9-17)24(3)15-18-14-20(26-5)19(25-4)13-16(18)2;/h8,13-14H,6-7,9-12,15H2,1-5H3,(H,22,23);1H
InChIKeyDFLQMNOJEIWEBY-UHFFFAOYSA-N
MW503.43 g/mol
LogP3.76
Rot. Bonds8

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 109392699) has the molecular formula C21H34IN3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID109392699
Molecular FormulaC21H34IN3O3
Molecular Weight503.43 g/mol
Exact Mass503.16
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C21H33N3O3.HI/c1-6-22-21(23-10-7-17-8-11-27-12-9-17)24(3)15-18-14-20(26-5)19(25-4)13-16(18)2;/h8,13-14H,6-7,9-12,15H2,1-5H3,(H,22,23);1H
InChIKeyDFLQMNOJEIWEBY-UHFFFAOYSA-N
XLogP3.76
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109392701
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 109392002
N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111368067
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111517909
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
CID 111368037
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)-1-methylguanidine;hydroiodide
CID 111368106
2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 109391363
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide
CID 111368048
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109393021
1-[2-(3-chlorophenoxy)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109393027
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136920710

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 109392699) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)N(C)Cc1cc(OC)c(OC)cc1C.I.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is DFLQMNOJEIWEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.HI/c1-6-22-21(23-10-7-17-8-11-27-12-9-17)24(3)15-18-14-20(26-5)19(25-4)13-16(18)2;/h8,13-14H,6-7,9-12,15H2,1-5H3,(H,22,23);1H.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109392699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).