1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine

C18H21F2N3O — CID 110953456

IUPAC1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NCc1ccccc1
InChIInChI=1S/C18H21F2N3O/c1-2-21-18(22-12-14-7-4-3-5-8-14)23-13-15-9-6-10-16(11-15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H2,21,22,23)
InChIKeyJRCJCWDYXIEPSA-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.54
Rot. Bonds7

About 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine

1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine (PubChem CID 110953456) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
PubChem CID110953456
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NCc1ccccc1
InChIInChI=1S/C18H21F2N3O/c1-2-21-18(22-12-14-7-4-3-5-8-14)23-13-15-9-6-10-16(11-15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H2,21,22,23)
InChIKeyJRCJCWDYXIEPSA-UHFFFAOYSA-N
XLogP3.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111232203
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408000
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948901
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895293
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014833
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344686
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
1-cyclopropyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110988580
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
3-[2-[[N'-[[3-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670512

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine (CID 110953456) is 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(OC(F)F)c1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The InChIKey is JRCJCWDYXIEPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-2-21-18(22-12-14-7-4-3-5-8-14)23-13-15-9-6-10-16(11-15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine has a molecular weight of 333.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 110953456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).