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

C18H16N4O4 — CID 137007140

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H16N4O4/c23-14-6-5-11(9-15(14)24)10-19-22-17(25)8-7-16-20-13-4-2-1-3-12(13)18(26)21-16/h1-6,9-10,23-24H,7-8H2,(H,22,25)(H,20,21,26)/b19-10+
InChIKeyIAJBRLJAQRTJJK-VXLYETTFSA-N
MW352.35 g/mol
LogP1.42
Rot. Bonds5

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

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 137007140) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID137007140
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H16N4O4/c23-14-6-5-11(9-15(14)24)10-19-22-17(25)8-7-16-20-13-4-2-1-3-12(13)18(26)21-16/h1-6,9-10,23-24H,7-8H2,(H,22,25)(H,20,21,26)/b19-10+
InChIKeyIAJBRLJAQRTJJK-VXLYETTFSA-N
XLogP1.42
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.42
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]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 137007140) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is IAJBRLJAQRTJJK-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-14-6-5-11(9-15(14)24)10-19-22-17(25)8-7-16-20-13-4-2-1-3-12(13)18(26)21-16/h1-6,9-10,23-24H,7-8H2,(H,22,25)(H,20,21,26)/b19-10+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 352.35 g/mol, XLogP of 1.42, 5 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]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 137007140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).