2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide

C21H24F2N4O3 — CID 72692184

IUPAC2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
SMILESCC(ON=C(N)c1cccc(CN2CCOCC2)c1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4O3/c1-14(21(28)25-17-5-6-18(22)19(23)12-17)30-26-20(24)16-4-2-3-15(11-16)13-27-7-9-29-10-8-27/h2-6,11-12,14H,7-10,13H2,1H3,(H2,24,26)(H,25,28)
InChIKeyJTTSSMNROKFBTD-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.46
Rot. Bonds7

About 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide

2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide (PubChem CID 72692184) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
PubChem CID72692184
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
SMILESCC(ON=C(N)c1cccc(CN2CCOCC2)c1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4O3/c1-14(21(28)25-17-5-6-18(22)19(23)12-17)30-26-20(24)16-4-2-3-15(11-16)13-27-7-9-29-10-8-27/h2-6,11-12,14H,7-10,13H2,1H3,(H2,24,26)(H,25,28)
InChIKeyJTTSSMNROKFBTD-UHFFFAOYSA-N
XLogP2.46
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
CID 72691924
2-[(E)-[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 60615571
2-[[amino-[3-(piperidin-1-ylmethyl)phenyl]methylidene]amino]oxy-N,N-di(propan-2-yl)propanamide
CID 72691990
N'-hydroxy-3-(morpholin-4-ylmethyl)benzenecarboximidamide
CID 24694925
2-(3-tert-butylphenoxy)-N-[3-(morpholin-4-ylmethyl)phenyl]propanamide
CID 60585839
N-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 46769268
N-(3,4-difluorophenyl)-2-morpholin-4-ylpropanamide
CID 46630811
2-(4-chlorophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 108754563
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
3-[[(Z)-[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxymethyl]-N-(furan-2-ylmethyl)benzamide
CID 134033244
2-[(E)-(1-amino-2-phenylethylidene)amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 60548275
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998646

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide (CID 72692184) is 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide is CC(ON=C(N)c1cccc(CN2CCOCC2)c1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide?
The InChIKey is JTTSSMNROKFBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-14(21(28)25-17-5-6-18(22)19(23)12-17)30-26-20(24)16-4-2-3-15(11-16)13-27-7-9-29-10-8-27/h2-6,11-12,14H,7-10,13H2,1H3,(H2,24,26)(H,25,28).
What are the key properties of 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide?
2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide has a molecular weight of 418.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 72692184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).