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

C18H21F2N3O — CID 110954716

IUPAC2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C18H21F2N3O/c1-2-21-18(22-12-14-8-4-3-5-9-14)23-13-15-10-6-7-11-16(15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H2,21,22,23)
InChIKeyTVSNMSHAAIMWLQ-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.54
Rot. Bonds7

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

2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine (PubChem CID 110954716) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
PubChem CID110954716
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C18H21F2N3O/c1-2-21-18(22-12-14-8-4-3-5-9-14)23-13-15-10-6-7-11-16(15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H2,21,22,23)
InChIKeyTVSNMSHAAIMWLQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine (CID 110954716) is 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1)NCc1ccccc1OC(F)F.
What is the InChIKey of 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The InChIKey is TVSNMSHAAIMWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-2-21-18(22-12-14-8-4-3-5-9-14)23-13-15-10-6-7-11-16(15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
2-benzyl-1-[[2-(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 2-benzyl-1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 110954716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).