2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide

C21H26FN5O2 — CID 72692002

IUPAC2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)ON=C(N)c2ccnc(N3CCCCC3)c2)cc1F
InChIInChI=1S/C21H26FN5O2/c1-14-6-7-17(13-18(14)22)25-21(28)15(2)29-26-20(23)16-8-9-24-19(12-16)27-10-4-3-5-11-27/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H2,23,26)(H,25,28)
InChIKeyMQOJRMGWZHDMHS-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.18
Rot. Bonds6

About 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide

2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide (PubChem CID 72692002) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
PubChem CID72692002
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)ON=C(N)c2ccnc(N3CCCCC3)c2)cc1F
InChIInChI=1S/C21H26FN5O2/c1-14-6-7-17(13-18(14)22)25-21(28)15(2)29-26-20(23)16-8-9-24-19(12-16)27-10-4-3-5-11-27/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H2,23,26)(H,25,28)
InChIKeyMQOJRMGWZHDMHS-UHFFFAOYSA-N
XLogP3.18
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.18
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-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-methylacetamide
CID 75614155
N-(3-fluoro-4-methylphenyl)-6-piperidin-1-ylpyridazine-3-carboxamide
CID 71778546
2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 47079156
2-[(E)-(1-amino-2-phenylethylidene)amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 60548275
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
CID 72691924
N-(3-fluoro-4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17455398
2-(azepan-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109176065
N'-hydroxy-2-piperidin-1-ylpyridine-4-carboximidamide
CID 135906764
2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
CID 72692184
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443641
1-(3-fluoro-4-methylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318124

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide?
The IUPAC name of 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide (CID 72692002) is 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide?
The canonical SMILES for 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)ON=C(N)c2ccnc(N3CCCCC3)c2)cc1F.
What is the InChIKey of 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide?
The InChIKey is MQOJRMGWZHDMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-14-6-7-17(13-18(14)22)25-21(28)15(2)29-26-20(23)16-8-9-24-19(12-16)27-10-4-3-5-11-27/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H2,23,26)(H,25,28).
What are the key properties of 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide?
2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide has a molecular weight of 399.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide is sourced from PubChem (CID 72692002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).