1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide

C22H30F2IN3O4 — CID 111287756

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H29F2N3O4.HI/c1-4-25-22(27(2)15-16-5-8-18(9-6-16)31-21(23)24)26-14-17-7-10-19(30-12-11-28)20(13-17)29-3;/h5-10,13,21,28H,4,11-12,14-15H2,1-3H3,(H,25,26);1H
InChIKeyOMNJTWPEHZYPHT-UHFFFAOYSA-N
MW565.40 g/mol
LogP3.88
Rot. Bonds11

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 111287756) has the molecular formula C22H30F2IN3O4 and a molecular weight of 565.40 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
PubChem CID111287756
Molecular FormulaC22H30F2IN3O4
Molecular Weight565.40 g/mol
Exact Mass565.12
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H29F2N3O4.HI/c1-4-25-22(27(2)15-16-5-8-18(9-6-16)31-21(23)24)26-14-17-7-10-19(30-12-11-28)20(13-17)29-3;/h5-10,13,21,28H,4,11-12,14-15H2,1-3H3,(H,25,26);1H
InChIKeyOMNJTWPEHZYPHT-UHFFFAOYSA-N
XLogP3.88
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111274673
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299611
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
CID 111367926
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286615
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111308092
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 111288322
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111419554
3-[[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111288201
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476
N-[5-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111271634
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111306643

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide (CID 111287756) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide?
The InChIKey is OMNJTWPEHZYPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O4.HI/c1-4-25-22(27(2)15-16-5-8-18(9-6-16)31-21(23)24)26-14-17-7-10-19(30-12-11-28)20(13-17)29-3;/h5-10,13,21,28H,4,11-12,14-15H2,1-3H3,(H,25,26);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 565.40 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111287756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).