1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine

C17H22F2N4O — CID 97220760

IUPAC1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C)on1)NC[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N4O/c1-4-20-17(22-10-14-7-12(3)24-23-14)21-9-11(2)13-5-6-15(18)16(19)8-13/h5-8,11H,4,9-10H2,1-3H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyDPTGOPSDOWWCNY-NSHDSACASA-N
MW336.39 g/mol
LogP3.12
Rot. Bonds6

About 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine

1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 97220760) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
PubChem CID97220760
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C)on1)NC[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N4O/c1-4-20-17(22-10-14-7-12(3)24-23-14)21-9-11(2)13-5-6-15(18)16(19)8-13/h5-8,11H,4,9-10H2,1-3H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyDPTGOPSDOWWCNY-NSHDSACASA-N
XLogP3.12
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
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

1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 84585673
1-cyclopropyl-2-[2-(3,4-difluorophenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111495571
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 109495293
1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111516021
1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 116513831
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111500304
1-[2,2-dimethyl-3-(oxan-4-yl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
CID 75496470
1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine
CID 116513829
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111985475
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111659327
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 75424225

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine (CID 97220760) is 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C)on1)NC[C@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine?
The InChIKey is DPTGOPSDOWWCNY-NSHDSACASA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-4-20-17(22-10-14-7-12(3)24-23-14)21-9-11(2)13-5-6-15(18)16(19)8-13/h5-8,11H,4,9-10H2,1-3H3,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine?
1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 336.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 97220760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).