2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine

C15H20BrF2N3O — CID 111869834

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCC1CC1
InChIInChI=1S/C15H20BrF2N3O/c1-2-19-15(20-8-10-3-4-10)21-9-11-7-12(16)5-6-13(11)22-14(17)18/h5-7,10,14H,2-4,8-9H2,1H3,(H2,19,20,21)
InChIKeyZEGFHNDQIGIKBD-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.52
Rot. Bonds7

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine (PubChem CID 111869834) has the molecular formula C15H20BrF2N3O and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
PubChem CID111869834
Molecular FormulaC15H20BrF2N3O
Molecular Weight376.25 g/mol
Exact Mass375.08
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCC1CC1
InChIInChI=1S/C15H20BrF2N3O/c1-2-19-15(20-8-10-3-4-10)21-9-11-7-12(16)5-6-13(11)22-14(17)18/h5-7,10,14H,2-4,8-9H2,1H3,(H2,19,20,21)
InChIKeyZEGFHNDQIGIKBD-UHFFFAOYSA-N
XLogP3.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.52
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 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-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-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221990
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955864
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735246
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111866061
2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988569
1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368242
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261110
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111095412
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111095427
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine (CID 111869834) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine is CCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCC1CC1.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The InChIKey is ZEGFHNDQIGIKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2N3O/c1-2-19-15(20-8-10-3-4-10)21-9-11-7-12(16)5-6-13(11)22-14(17)18/h5-7,10,14H,2-4,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine has a molecular weight of 376.25 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111869834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).