N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide

C18H20FN3O2 — CID 154647707

IUPACN-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)cc(Cc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H20FN3O2/c1-4-21(3)12-20-18-11-16(19)10-15(13(18)2)8-14-6-5-7-17(9-14)22(23)24/h5-7,9-12H,4,8H2,1-3H3/b20-12+
InChIKeyVUEYQZCZUYDTNK-UDWIEESQSA-N
MW329.38 g/mol
LogP4.24
Rot. Bonds6

About N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide

N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide (PubChem CID 154647707) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide
PubChem CID154647707
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC NameN-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)cc(Cc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H20FN3O2/c1-4-21(3)12-20-18-11-16(19)10-15(13(18)2)8-14-6-5-7-17(9-14)22(23)24/h5-7,9-12H,4,8H2,1-3H3/b20-12+
InChIKeyVUEYQZCZUYDTNK-UDWIEESQSA-N
XLogP4.24
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide (CID 154647707) is N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(F)cc(Cc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide?
The InChIKey is VUEYQZCZUYDTNK-UDWIEESQSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-4-21(3)12-20-18-11-16(19)10-15(13(18)2)8-14-6-5-7-17(9-14)22(23)24/h5-7,9-12H,4,8H2,1-3H3/b20-12+.
What are the key properties of N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide?
N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide has a molecular weight of 329.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 154647707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).