N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C18H16N4O2 — CID 137007130

IUPACN-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccccc1
InChIInChI=1S/C18H16N4O2/c23-17(22-19-12-13-6-2-1-3-7-13)11-10-16-20-15-9-5-4-8-14(15)18(24)21-16/h1-9,12H,10-11H2,(H,22,23)(H,20,21,24)/b19-12+
InChIKeyISPKBUDEJNPURI-XDHOZWIPSA-N
MW320.35 g/mol
LogP2.01
Rot. Bonds5

About N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 137007130) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID137007130
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC NameN-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccccc1
InChIInChI=1S/C18H16N4O2/c23-17(22-19-12-13-6-2-1-3-7-13)11-10-16-20-15-9-5-4-8-14(15)18(24)21-16/h1-9,12H,10-11H2,(H,22,23)(H,20,21,24)/b19-12+
InChIKeyISPKBUDEJNPURI-XDHOZWIPSA-N
XLogP2.01
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 137007130) is N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is ISPKBUDEJNPURI-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-17(22-19-12-13-6-2-1-3-7-13)11-10-16-20-15-9-5-4-8-14(15)18(24)21-16/h1-9,12H,10-11H2,(H,22,23)(H,20,21,24)/b19-12+.
What are the key properties of N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 320.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 137007130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).