N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide

C17H18N2O4 — CID 71451776

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide
SMILESCOc1ccc(/C=N/N(C)C(=O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
InChIKeyKKTNGRFKSAPNSA-WOJGMQOQSA-N
MW314.34 g/mol
LogP2.52
Rot. Bonds5

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide (PubChem CID 71451776) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide
PubChem CID71451776
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide
SMILESCOc1ccc(/C=N/N(C)C(=O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+
InChIKeyKKTNGRFKSAPNSA-WOJGMQOQSA-N
XLogP2.52
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-4-hydroxy-N-methylbenzamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide (CID 71451776) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide is COc1ccc(/C=N/N(C)C(=O)c2ccc(O)cc2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide?
The InChIKey is KKTNGRFKSAPNSA-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-19(17(21)13-5-7-14(20)8-6-13)18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11,20H,1-3H3/b18-11+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide has a molecular weight of 314.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-hydroxy-N-methylbenzamide is sourced from PubChem (CID 71451776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).