1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

C23H32FN3O3 — CID 109491699

IUPAC1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C23H32FN3O3/c1-5-25-23(26-13-17-9-10-21(24)19(11-17)15-29-4)27-14-22(28)18-7-6-8-20(12-18)30-16(2)3/h6-12,16,22,28H,5,13-15H2,1-4H3,(H2,25,26,27)
InChIKeyNJDCIDHXDOWGFA-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.55
Rot. Bonds10

About 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109491699) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109491699
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C23H32FN3O3/c1-5-25-23(26-13-17-9-10-21(24)19(11-17)15-29-4)27-14-22(28)18-7-6-8-20(12-18)30-16(2)3/h6-12,16,22,28H,5,13-15H2,1-4H3,(H2,25,26,27)
InChIKeyNJDCIDHXDOWGFA-UHFFFAOYSA-N
XLogP3.55
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491117
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491231
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491471
methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 109492011
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 109491099
4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109491402
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide
CID 109491243
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491165
N-[3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]phenyl]butanamide
CID 109491584
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 109491699) is 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(F)c(COC)c1)NCC(O)c1cccc(OC(C)C)c1.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is NJDCIDHXDOWGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-5-25-23(26-13-17-9-10-21(24)19(11-17)15-29-4)27-14-22(28)18-7-6-8-20(12-18)30-16(2)3/h6-12,16,22,28H,5,13-15H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 417.53 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109491699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).