N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide

C24H22N4O5 — CID 45054981

IUPACN'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide
SMILESCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C24H22N4O5/c1-32-20-13-12-16(14-21(20)33-2)15-25-28-24(31)23(30)27-19-11-7-6-10-18(19)22(29)26-17-8-4-3-5-9-17/h3-15H,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-15+
InChIKeyPIDVNUJXZLJRFP-MFKUBSTISA-N
MW446.46 g/mol
LogP3.04
Rot. Bonds7

About N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide

N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide (PubChem CID 45054981) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide
PubChem CID45054981
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC NameN'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide
SMILESCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C24H22N4O5/c1-32-20-13-12-16(14-21(20)33-2)15-25-28-24(31)23(30)27-19-11-7-6-10-18(19)22(29)26-17-8-4-3-5-9-17/h3-15H,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-15+
InChIKeyPIDVNUJXZLJRFP-MFKUBSTISA-N
XLogP3.04
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide?
The IUPAC name of N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide (CID 45054981) is N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide.
What is the SMILES notation for N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide?
The canonical SMILES for N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide is COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1OC.
What is the InChIKey of N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide?
The InChIKey is PIDVNUJXZLJRFP-MFKUBSTISA-N. The full InChI is InChI=1S/C24H22N4O5/c1-32-20-13-12-16(14-21(20)33-2)15-25-28-24(31)23(30)27-19-11-7-6-10-18(19)22(29)26-17-8-4-3-5-9-17/h3-15H,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-15+.
What are the key properties of N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide?
N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide has a molecular weight of 446.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide is sourced from PubChem (CID 45054981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).