1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide

C19H30F2IN3O2 — CID 110958618

IUPAC1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC(F)F)c1)NC1CCCCC1.I
InChIInChI=1S/C19H29F2N3O2.HI/c1-3-22-19(24-15-7-5-4-6-8-15)23-12-11-14-9-10-16(25-2)17(13-14)26-18(20)21;/h9-10,13,15,18H,3-8,11-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyWQQRAQHKQTVBHO-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.34
Rot. Bonds8

About 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide

1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 110958618) has the molecular formula C19H30F2IN3O2 and a molecular weight of 497.37 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide
PubChem CID110958618
Molecular FormulaC19H30F2IN3O2
Molecular Weight497.37 g/mol
Exact Mass497.14
IUPAC Name1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC(F)F)c1)NC1CCCCC1.I
InChIInChI=1S/C19H29F2N3O2.HI/c1-3-22-19(24-15-7-5-4-6-8-15)23-12-11-14-9-10-16(25-2)17(13-14)26-18(20)21;/h9-10,13,15,18H,3-8,11-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyWQQRAQHKQTVBHO-UHFFFAOYSA-N
XLogP4.34
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589170
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111919940
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922200
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170910
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109441037
1-cyclohexyl-3-ethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110957050
1-cyclohexyl-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110957005
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963271
1-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780352
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111223071
1-cyclopentyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110992329

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide (CID 110958618) is 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC(F)F)c1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is WQQRAQHKQTVBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O2.HI/c1-3-22-19(24-15-7-5-4-6-8-15)23-12-11-14-9-10-16(25-2)17(13-14)26-18(20)21;/h9-10,13,15,18H,3-8,11-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide?
1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 497.37 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110958618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).