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

C19H18N4O2 — CID 137007131

IUPACN-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccccc1
InChIInChI=1S/C19H18N4O2/c24-18(23-20-13-14-7-2-1-3-8-14)12-6-11-17-21-16-10-5-4-9-15(16)19(25)22-17/h1-5,7-10,13H,6,11-12H2,(H,23,24)(H,21,22,25)/b20-13+
InChIKeyVXEFXHFSBKHMGB-DEDYPNTBSA-N
MW334.38 g/mol
LogP2.40
Rot. Bonds6

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

N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 137007131) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID137007131
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC NameN-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccccc1
InChIInChI=1S/C19H18N4O2/c24-18(23-20-13-14-7-2-1-3-8-14)12-6-11-17-21-16-10-5-4-9-15(16)19(25)22-17/h1-5,7-10,13H,6,11-12H2,(H,23,24)(H,21,22,25)/b20-13+
InChIKeyVXEFXHFSBKHMGB-DEDYPNTBSA-N
XLogP2.40
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.40
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 137007131) is N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is VXEFXHFSBKHMGB-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-18(23-20-13-14-7-2-1-3-8-14)12-6-11-17-21-16-10-5-4-9-15(16)19(25)22-17/h1-5,7-10,13H,6,11-12H2,(H,23,24)(H,21,22,25)/b20-13+.
What are the key properties of N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 334.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 137007131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).