3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide

C22H20N4O4 — CID 6879034

IUPAC3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccncc2)cc1OC
InChIInChI=1S/C22H20N4O4/c1-29-19-8-7-16(13-20(19)30-2)21(27)25-18-6-4-3-5-17(18)22(28)26-24-14-15-9-11-23-12-10-15/h3-14H,1-2H3,(H,25,27)(H,26,28)/b24-14+
InChIKeyOPWINDRODWVOLA-ZVHZXABRSA-N
MW404.43 g/mol
LogP3.12
Rot. Bonds7

About 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide

3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 6879034) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide
PubChem CID6879034
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccncc2)cc1OC
InChIInChI=1S/C22H20N4O4/c1-29-19-8-7-16(13-20(19)30-2)21(27)25-18-6-4-3-5-17(18)22(28)26-24-14-15-9-11-23-12-10-15/h3-14H,1-2H3,(H,25,27)(H,26,28)/b24-14+
InChIKeyOPWINDRODWVOLA-ZVHZXABRSA-N
XLogP3.12
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide (CID 6879034) is 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccncc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is OPWINDRODWVOLA-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-29-19-8-7-16(13-20(19)30-2)21(27)25-18-6-4-3-5-17(18)22(28)26-24-14-15-9-11-23-12-10-15/h3-14H,1-2H3,(H,25,27)(H,26,28)/b24-14+.
What are the key properties of 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide?
3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 404.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 6879034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).