1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C19H25F2IN4O3 — CID 109494840

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OC)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C19H24F2N4O3.HI/c1-3-22-19(24-11-14-5-4-10-23-17(14)27-2)25-12-16(26)13-6-8-15(9-7-13)28-18(20)21;/h4-10,16,18,26H,3,11-12H2,1-2H3,(H2,22,24,25);1H
InChIKeyOSNAOGZYANETTQ-UHFFFAOYSA-N
MW522.33 g/mol
LogP3.10
Rot. Bonds9

About 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109494840) has the molecular formula C19H25F2IN4O3 and a molecular weight of 522.33 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID109494840
Molecular FormulaC19H25F2IN4O3
Molecular Weight522.33 g/mol
Exact Mass522.09
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OC)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C19H24F2N4O3.HI/c1-3-22-19(24-11-14-5-4-10-23-17(14)27-2)25-12-16(26)13-6-8-15(9-7-13)28-18(20)21;/h4-10,16,18,26H,3,11-12H2,1-2H3,(H2,22,24,25);1H
InChIKeyOSNAOGZYANETTQ-UHFFFAOYSA-N
XLogP3.10
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.33
LogP ≤ 53.10
H-Bond Donors ≤ 53
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-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 109494937
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109495002
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111291305
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493539
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide
CID 109495268
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 109492726
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111309128
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 109494837

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 109494840) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OC)NCC(O)c1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is OSNAOGZYANETTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O3.HI/c1-3-22-19(24-11-14-5-4-10-23-17(14)27-2)25-12-16(26)13-6-8-15(9-7-13)28-18(20)21;/h4-10,16,18,26H,3,11-12H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 522.33 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109494840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).