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

C19H18N4O4 — CID 137007141

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H18N4O4/c24-15-9-8-12(10-16(15)25)11-20-23-18(26)7-3-6-17-21-14-5-2-1-4-13(14)19(27)22-17/h1-2,4-5,8-11,24-25H,3,6-7H2,(H,23,26)(H,21,22,27)/b20-11+
InChIKeyCETTVRIKOINHNX-RGVLZGJSSA-N
MW366.38 g/mol
LogP1.81
Rot. Bonds6

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

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 137007141) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID137007141
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H18N4O4/c24-15-9-8-12(10-16(15)25)11-20-23-18(26)7-3-6-17-21-14-5-2-1-4-13(14)19(27)22-17/h1-2,4-5,8-11,24-25H,3,6-7H2,(H,23,26)(H,21,22,27)/b20-11+
InChIKeyCETTVRIKOINHNX-RGVLZGJSSA-N
XLogP1.81
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-(3,4-Dihydroxyphenyl)-3,4-dihydroquinazolin-4-one
CID 135501581
3-{[(2-Hydroxyphenyl)methylidene]amino}-2-methyl-3,4-dihydroquinazolin-4-one
CID 135446665
N-(2-{[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 135625843
3-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-methylquinazolin-4-one
CID 135676089
N'-[(E)-(3-hydroxyphenyl)methylidene]-2-{[3-(2-methylprop-2-en-1-yl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6870854
4-Hydroxybenzaldehyde (4-oxo-3,4-dihydro-2-quinazolinyl)hydrazone
CID 135425002
3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-propylquinazolin-4-one
CID 135449585
3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449601
N'-(4-hydroxy-3-methoxybenzylidene)-2-(4-oxo-3(4H)-quinazolinyl)acetohydrazide
CID 135541141
3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135562884
3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137007120
2-[(E)-2-(3,4-Dihydroxy-phenyl)-vinyl]-3-ethyl-3H-quinazolin-4-one
CID 135544846

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 137007141) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is CETTVRIKOINHNX-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-15-9-8-12(10-16(15)25)11-20-23-18(26)7-3-6-17-21-14-5-2-1-4-13(14)19(27)22-17/h1-2,4-5,8-11,24-25H,3,6-7H2,(H,23,26)(H,21,22,27)/b20-11+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 366.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 137007141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).