2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine

C20H25F2N3O3 — CID 111999609

IUPAC2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(O)c1cc(OC)ccc1OC
InChIInChI=1S/C20H25F2N3O3/c1-4-23-20(24-11-13-9-14(21)5-7-17(13)22)25-12-18(26)16-10-15(27-2)6-8-19(16)28-3/h5-10,18,26H,4,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyCAMMCXMIDAHJSH-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.77
Rot. Bonds8

About 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine

2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 111999609) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
PubChem CID111999609
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(O)c1cc(OC)ccc1OC
InChIInChI=1S/C20H25F2N3O3/c1-4-23-20(24-11-13-9-14(21)5-7-17(13)22)25-12-18(26)16-10-15(27-2)6-8-19(16)28-3/h5-10,18,26H,4,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyCAMMCXMIDAHJSH-UHFFFAOYSA-N
XLogP2.77
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.77
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-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111359835
2-[(2,5-difluorophenyl)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111903495
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111988074
2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111903530
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111757247
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238
1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111987305
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111998953
2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111902011
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965619
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine (CID 111999609) is 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCC(O)c1cc(OC)ccc1OC.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is CAMMCXMIDAHJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-4-23-20(24-11-13-9-14(21)5-7-17(13)22)25-12-18(26)16-10-15(27-2)6-8-19(16)28-3/h5-10,18,26H,4,11-12H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 393.43 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 111999609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).