1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide

C18H23ClF2IN3O3S — CID 111702285

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C18H22ClF2N3O3S.HI/c1-3-22-18(24-10-12(25)15-6-7-16(19)28-15)23-9-11-4-5-13(26-2)14(8-11)27-17(20)21;/h4-8,12,17,25H,3,9-10H2,1-2H3,(H2,22,23,24);1H
InChIKeyAUIWRUIXOPAUSP-UHFFFAOYSA-N
MW561.82 g/mol
LogP4.42
Rot. Bonds9

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111702285) has the molecular formula C18H23ClF2IN3O3S and a molecular weight of 561.82 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111702285
Molecular FormulaC18H23ClF2IN3O3S
Molecular Weight561.82 g/mol
Exact Mass561.02
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C18H22ClF2N3O3S.HI/c1-3-22-18(24-10-12(25)15-6-7-16(19)28-15)23-9-11-4-5-13(26-2)14(8-11)27-17(20)21;/h4-8,12,17,25H,3,9-10H2,1-2H3,(H2,22,23,24);1H
InChIKeyAUIWRUIXOPAUSP-UHFFFAOYSA-N
XLogP4.42
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.82
LogP ≤ 54.42
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-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111702298
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702625
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702581
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715484
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701973

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111702285) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCC(O)c1ccc(Cl)s1.I.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is AUIWRUIXOPAUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N3O3S.HI/c1-3-22-18(24-10-12(25)15-6-7-16(19)28-15)23-9-11-4-5-13(26-2)14(8-11)27-17(20)21;/h4-8,12,17,25H,3,9-10H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 561.82 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111702285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).