N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide

C24H21N5O5 — CID 136781471

IUPACN-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Nc3nc4ccccc4c(=O)[nH]3)cc2)cc(OC)c1O
InChIInChI=1S/C24H21N5O5/c1-33-19-11-14(12-20(34-2)21(19)30)13-25-29-22(31)15-7-9-16(10-8-15)26-24-27-18-6-4-3-5-17(18)23(32)28-24/h3-13,30H,1-2H3,(H,29,31)(H2,26,27,28,32)/b25-13-
InChIKeyIJKDFBLHBPKXRS-MXAYSNPKSA-N
MW459.46 g/mol
LogP3.15
Rot. Bonds7

About N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide

N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide (PubChem CID 136781471) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
PubChem CID136781471
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC NameN-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Nc3nc4ccccc4c(=O)[nH]3)cc2)cc(OC)c1O
InChIInChI=1S/C24H21N5O5/c1-33-19-11-14(12-20(34-2)21(19)30)13-25-29-22(31)15-7-9-16(10-8-15)26-24-27-18-6-4-3-5-17(18)23(32)28-24/h3-13,30H,1-2H3,(H,29,31)(H2,26,27,28,32)/b25-13-
InChIKeyIJKDFBLHBPKXRS-MXAYSNPKSA-N
XLogP3.15
TPSA137.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-methylphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781521
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781481
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781512
N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781488
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007145
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781494
N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781507
4-acetamido-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3909955
2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 3482852
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 4613263
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide (CID 136781471) is N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(Nc3nc4ccccc4c(=O)[nH]3)cc2)cc(OC)c1O.
What is the InChIKey of N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The InChIKey is IJKDFBLHBPKXRS-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-33-19-11-14(12-20(34-2)21(19)30)13-25-29-22(31)15-7-9-16(10-8-15)26-24-27-18-6-4-3-5-17(18)23(32)28-24/h3-13,30H,1-2H3,(H,29,31)(H2,26,27,28,32)/b25-13-.
What are the key properties of N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide has a molecular weight of 459.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 136781471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).