3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine

C19H30FN3O2 — CID 111366951

IUPAC3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C19H30FN3O2/c1-4-21-18(22-14-19(24)10-6-5-7-11-19)23(2)13-15-8-9-17(25-3)16(20)12-15/h8-9,12,24H,4-7,10-11,13-14H2,1-3H3,(H,21,22)
InChIKeyUKEITYAEPYAEBP-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.93
Rot. Bonds6

About 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine (PubChem CID 111366951) has the molecular formula C19H30FN3O2 and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
PubChem CID111366951
Molecular FormulaC19H30FN3O2
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C19H30FN3O2/c1-4-21-18(22-14-19(24)10-6-5-7-11-19)23(2)13-15-8-9-17(25-3)16(20)12-15/h8-9,12,24H,4-7,10-11,13-14H2,1-3H3,(H,21,22)
InChIKeyUKEITYAEPYAEBP-UHFFFAOYSA-N
XLogP2.93
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.93
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine;hydroiodide
CID 111241578
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497797
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281369
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine
CID 111546135
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111367023
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylguanidine
CID 111366903
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517613
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
CID 111306354
2-[(3-cyanophenyl)methyl]-3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111366983
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038169

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine (CID 111366951) is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine is CCN/C(=N\CC1(O)CCCCC1)N(C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine?
The InChIKey is UKEITYAEPYAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O2/c1-4-21-18(22-14-19(24)10-6-5-7-11-19)23(2)13-15-8-9-17(25-3)16(20)12-15/h8-9,12,24H,4-7,10-11,13-14H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine?
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine has a molecular weight of 351.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111366951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).