1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide

C19H31FIN3O2 — CID 109477657

IUPAC1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C19H30FN3O2.HI/c1-2-21-18(22-13-15-6-7-17(25)16(20)12-15)23-14-19(10-11-24)8-4-3-5-9-19;/h6-7,12,24-25H,2-5,8-11,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyCZILZSBUBHEJPN-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.54
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 109477657) has the molecular formula C19H31FIN3O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID109477657
Molecular FormulaC19H31FIN3O2
Molecular Weight479.38 g/mol
Exact Mass479.14
IUPAC Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C19H30FN3O2.HI/c1-2-21-18(22-13-15-6-7-17(25)16(20)12-15)23-14-19(10-11-24)8-4-3-5-9-19;/h6-7,12,24-25H,2-5,8-11,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyCZILZSBUBHEJPN-UHFFFAOYSA-N
XLogP3.54
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.54
H-Bond Donors ≤ 54
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

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791249
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477183
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
3-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109477719
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109478154
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794038
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477295
4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109477037
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109478253
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109477962

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 109477657) is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(F)c1)NCC1(CCO)CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is CZILZSBUBHEJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O2.HI/c1-2-21-18(22-13-15-6-7-17(25)16(20)12-15)23-14-19(10-11-24)8-4-3-5-9-19;/h6-7,12,24-25H,2-5,8-11,13-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 479.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109477657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).