4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C21H25N3O5 — CID 6245269

IUPAC4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-13(2)20(25)23-16-8-6-15(7-9-16)21(26)24-22-12-14-10-17(27-3)19(29-5)18(11-14)28-4/h6-13H,1-5H3,(H,23,25)(H,24,26)/b22-12-
InChIKeyXQPCZAIRYBPLML-UUYOSTAYSA-N
MW399.45 g/mol
LogP3.07
Rot. Bonds8

About 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 6245269) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID6245269
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-13(2)20(25)23-16-8-6-15(7-9-16)21(26)24-22-12-14-10-17(27-3)19(29-5)18(11-14)28-4/h6-13H,1-5H3,(H,23,25)(H,24,26)/b22-12-
InChIKeyXQPCZAIRYBPLML-UUYOSTAYSA-N
XLogP3.07
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.07
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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Related Compounds

4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
4-(cyclopropanecarbonylamino)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 4506667
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
N-[4-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
CID 155805407
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-(benzylideneamino)-4-(2-methylpropanoylamino)benzamide
CID 4924958
4-acetamido-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3909955
4-(3-methylbutoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 4927366
4-methoxy-N-[1-oxo-1-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 4300570
3-iodo-4-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6117559
4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide
CID 4980551

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 6245269) is 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is XQPCZAIRYBPLML-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(2)20(25)23-16-8-6-15(7-9-16)21(26)24-22-12-14-10-17(27-3)19(29-5)18(11-14)28-4/h6-13H,1-5H3,(H,23,25)(H,24,26)/b22-12-.
What are the key properties of 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 399.45 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6245269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).