N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide

C16H16N4O3 — CID 6896196

IUPACN'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
SMILESCOc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1
InChIInChI=1S/C16H16N4O3/c1-23-14-6-2-4-12(8-14)11-19-20-16(22)15(21)18-10-13-5-3-7-17-9-13/h2-9,11H,10H2,1H3,(H,18,21)(H,20,22)/b19-11+
InChIKeyIPRHIJUWEPWMCY-YBFXNURJSA-N
MW312.33 g/mol
LogP0.86
Rot. Bonds5

About N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide

N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide (PubChem CID 6896196) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
PubChem CID6896196
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
SMILESCOc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1
InChIInChI=1S/C16H16N4O3/c1-23-14-6-2-4-12(8-14)11-19-20-16(22)15(21)18-10-13-5-3-7-17-9-13/h2-9,11H,10H2,1H3,(H,18,21)(H,20,22)/b19-11+
InChIKeyIPRHIJUWEPWMCY-YBFXNURJSA-N
XLogP0.86
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide (CID 6896196) is N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide is COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1.
What is the InChIKey of N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide?
The InChIKey is IPRHIJUWEPWMCY-YBFXNURJSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-23-14-6-2-4-12(8-14)11-19-20-16(22)15(21)18-10-13-5-3-7-17-9-13/h2-9,11H,10H2,1H3,(H,18,21)(H,20,22)/b19-11+.
What are the key properties of N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide?
N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide has a molecular weight of 312.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-methoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 6896196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).