N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide

C26H25N5O3 — CID 136781488

IUPACN-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
SMILESCC(C)COc1ccccc1/C=N\NC(=O)c1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C26H25N5O3/c1-17(2)16-34-23-10-6-3-7-19(23)15-27-31-24(32)18-11-13-20(14-12-18)28-26-29-22-9-5-4-8-21(22)25(33)30-26/h3-15,17H,16H2,1-2H3,(H,31,32)(H2,28,29,30,33)/b27-15-
InChIKeyGRMZIOCITLDXGG-DICXZTSXSA-N
MW455.52 g/mol
LogP4.47
Rot. Bonds8

About N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide

N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide (PubChem CID 136781488) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
PubChem CID136781488
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
SMILESCC(C)COc1ccccc1/C=N\NC(=O)c1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C26H25N5O3/c1-17(2)16-34-23-10-6-3-7-19(23)15-27-31-24(32)18-11-13-20(14-12-18)28-26-29-22-9-5-4-8-21(22)25(33)30-26/h3-15,17H,16H2,1-2H3,(H,31,32)(H2,28,29,30,33)/b27-15-
InChIKeyGRMZIOCITLDXGG-DICXZTSXSA-N
XLogP4.47
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.47
H-Bond Donors ≤ 53
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

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)-(4-methylphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781521
N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781507
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781471
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781494
2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527048
6-methyl-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-1H-pyrimidine-4-carboxamide
CID 110525976
N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 110510127
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697070
N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525663
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135788637

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The IUPAC name of N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide (CID 136781488) is N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide.
What is the SMILES notation for N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The canonical SMILES for N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide is CC(C)COc1ccccc1/C=N\NC(=O)c1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
The InChIKey is GRMZIOCITLDXGG-DICXZTSXSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17(2)16-34-23-10-6-3-7-19(23)15-27-31-24(32)18-11-13-20(14-12-18)28-26-29-22-9-5-4-8-21(22)25(33)30-26/h3-15,17H,16H2,1-2H3,(H,31,32)(H2,28,29,30,33)/b27-15-.
What are the key properties of N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide?
N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide has a molecular weight of 455.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 136781488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).