N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

C21H22N4O5 — CID 137007145

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCOc1cc(/C=N/NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc(OC)c1O
InChIInChI=1S/C21H22N4O5/c1-29-16-10-13(11-17(30-2)20(16)27)12-22-25-19(26)9-5-8-18-23-15-7-4-3-6-14(15)21(28)24-18/h3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H,25,26)(H,23,24,28)/b22-12+
InChIKeyXWZSYKNVGDSQKO-WSDLNYQXSA-N
MW410.43 g/mol
LogP2.12
Rot. Bonds8

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 137007145) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID137007145
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCOc1cc(/C=N/NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc(OC)c1O
InChIInChI=1S/C21H22N4O5/c1-29-16-10-13(11-17(30-2)20(16)27)12-22-25-19(26)9-5-8-18-23-15-7-4-3-6-14(15)21(28)24-18/h3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H,25,26)(H,23,24,28)/b22-12+
InChIKeyXWZSYKNVGDSQKO-WSDLNYQXSA-N
XLogP2.12
TPSA125.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007143
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007136
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781471
N-[(2,4-dimethoxyphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303370
N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135927606
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137192277
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137137335
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782984

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 137007145) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is COc1cc(/C=N/NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is XWZSYKNVGDSQKO-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-29-16-10-13(11-17(30-2)20(16)27)12-22-25-19(26)9-5-8-18-23-15-7-4-3-6-14(15)21(28)24-18/h3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H,25,26)(H,23,24,28)/b22-12+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 410.43 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 137007145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).