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

C19H18N4O5 — CID 137007151

IUPAC4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H18N4O5/c24-14-8-11(9-15(25)18(14)27)10-20-23-17(26)7-3-6-16-21-13-5-2-1-4-12(13)19(28)22-16/h1-2,4-5,8-10,24-25,27H,3,6-7H2,(H,23,26)(H,21,22,28)/b20-10+
InChIKeyVCGVPIFBHOACNI-KEBDBYFISA-N
MW382.38 g/mol
LogP1.51
Rot. Bonds6

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

4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide (PubChem CID 137007151) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide
PubChem CID137007151
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H18N4O5/c24-14-8-11(9-15(25)18(14)27)10-20-23-17(26)7-3-6-16-21-13-5-2-1-4-12(13)19(28)22-16/h1-2,4-5,8-10,24-25,27H,3,6-7H2,(H,23,26)(H,21,22,28)/b20-10+
InChIKeyVCGVPIFBHOACNI-KEBDBYFISA-N
XLogP1.51
TPSA147.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

3-[(2,4-dihydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135433285
3-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-methylquinazolin-4-one
CID 135676089
3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-propylquinazolin-4-one
CID 135449585
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
3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3H)-one
CID 135415379
3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449584
3-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449589
2-[(E)-2-(2,3,4-trihydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 136168007
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methylbenzoyl)amino]benzamide
CID 136961622
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007136
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007137

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide (CID 137007151) is 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide?
The InChIKey is VCGVPIFBHOACNI-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N4O5/c24-14-8-11(9-15(25)18(14)27)10-20-23-17(26)7-3-6-16-21-13-5-2-1-4-12(13)19(28)22-16/h1-2,4-5,8-10,24-25,27H,3,6-7H2,(H,23,26)(H,21,22,28)/b20-10+.
What are the key properties of 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide?
4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide has a molecular weight of 382.38 g/mol, XLogP of 1.51, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 137007151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).