N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide

C30H23N7O3 — CID 135568446

IUPACN-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide
SMILESNNC(=O)c1ccc(/N=N/C(=N\n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c2ccccc2)cc1
InChIInChI=1S/C30H23N7O3/c31-33-29(39)22-14-17-23(18-15-22)34-35-28(21-9-2-1-3-10-21)36-37-27(19-16-20-8-4-7-13-26(20)38)32-25-12-6-5-11-24(25)30(37)40/h1-19,38H,31H2,(H,33,39)/b19-16+,35-34+,36-28-
InChIKeyRHIIJSDLDDIQSA-PFNVLCKTSA-N
MW529.56 g/mol
LogP4.87
Rot. Bonds6

About N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide

N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide (PubChem CID 135568446) has the molecular formula C30H23N7O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide
PubChem CID135568446
Molecular FormulaC30H23N7O3
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC NameN-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide
SMILESNNC(=O)c1ccc(/N=N/C(=N\n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c2ccccc2)cc1
InChIInChI=1S/C30H23N7O3/c31-33-29(39)22-14-17-23(18-15-22)34-35-28(21-9-2-1-3-10-21)36-37-27(19-16-20-8-4-7-13-26(20)38)32-25-12-6-5-11-24(25)30(37)40/h1-19,38H,31H2,(H,33,39)/b19-16+,35-34+,36-28-
InChIKeyRHIIJSDLDDIQSA-PFNVLCKTSA-N
XLogP4.87
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-phenyl-4(3H)-quinazolinone
CID 135539638
3-{[(2-Hydroxyphenyl)methylidene]amino}-2-methyl-3,4-dihydroquinazolin-4-one
CID 135446665
3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449601
2-(4-fluorophenyl)-3-[(2-hydroxybenzyl)amino]quinazolin-4(3H)-one
CID 16194524
2-hydroxy-N-(4-oxo-2-phenyl-quinazolin-3-yl)benzamide
CID 376424
3-((4-Hydroxybenzylidene)amino)-2-phenyl-4(3H)-quinazolinone
CID 135770163
4-(((2-Hydroxyphenyl)((2-methyl-4-oxo-3(4H)-quinazolinyl)azo)methylene)amino)benzoic acid
CID 3077627
Benzoic acid, 4-((((4-oxo-2-(2-phenylethenyl)-3(4H)-quinazolinyl)imino)phenylmethyl)azo)-, hydrazide
CID 9589329
Benzoic acid, 4-((2-furanyl((2-(2-(2-hydroxyphenyl)ethenyl)-4-oxo-3(4H)-quinazolinyl)imino)methyl)azo)-, hydrazide
CID 135568441
Benzoic acid, 4-((((2-methyl-4-oxo-3(4H)-quinazolinyl)imino)phenylmethyl)azo)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 136106218
4-hydroxy-N-(4-oxo-2-phenyl-quinazolin-3-yl)benzamide
CID 376429
3-[(4E)-4-[(2-hydroxyphenyl)methylene]-2-methyl-5-oxo-imidazol-1-yl]-2-phenyl-quinazolin-4-one
CID 6474630

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide?
The IUPAC name of N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide (CID 135568446) is N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide.
What is the SMILES notation for N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide?
The canonical SMILES for N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide is NNC(=O)c1ccc(/N=N/C(=N\n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide?
The InChIKey is RHIIJSDLDDIQSA-PFNVLCKTSA-N. The full InChI is InChI=1S/C30H23N7O3/c31-33-29(39)22-14-17-23(18-15-22)34-35-28(21-9-2-1-3-10-21)36-37-27(19-16-20-8-4-7-13-26(20)38)32-25-12-6-5-11-24(25)30(37)40/h1-19,38H,31H2,(H,33,39)/b19-16+,35-34+,36-28-.
What are the key properties of N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide?
N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide has a molecular weight of 529.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 135568446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).