2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine

C19H22BrF2N3O2 — CID 109494757

IUPAC2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(Br)c1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H22BrF2N3O2/c1-2-23-19(24-11-13-4-3-5-15(20)10-13)25-12-17(26)14-6-8-16(9-7-14)27-18(21)22/h3-10,17-18,26H,2,11-12H2,1H3,(H2,23,24,25)
InChIKeyYUVRROQETHPZIV-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.84
Rot. Bonds8

About 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine

2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 109494757) has the molecular formula C19H22BrF2N3O2 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
PubChem CID109494757
Molecular FormulaC19H22BrF2N3O2
Molecular Weight442.30 g/mol
Exact Mass441.09
IUPAC Name2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(Br)c1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H22BrF2N3O2/c1-2-23-19(24-11-13-4-3-5-15(20)10-13)25-12-17(26)14-6-8-16(9-7-14)27-18(21)22/h3-10,17-18,26H,2,11-12H2,1H3,(H2,23,24,25)
InChIKeyYUVRROQETHPZIV-UHFFFAOYSA-N
XLogP3.84
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109495002
N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 109495031
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine
CID 109494621
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 109494837
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 109494937
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493385
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine (CID 109494757) is 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(Br)c1)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is YUVRROQETHPZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2N3O2/c1-2-23-19(24-11-13-4-3-5-15(20)10-13)25-12-17(26)14-6-8-16(9-7-14)27-18(21)22/h3-10,17-18,26H,2,11-12H2,1H3,(H2,23,24,25).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 442.30 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 109494757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).