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

C18H16N4O3 — CID 137007136

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C18H16N4O3/c23-13-7-5-12(6-8-13)11-19-22-17(24)10-9-16-20-15-4-2-1-3-14(15)18(25)21-16/h1-8,11,23H,9-10H2,(H,22,24)(H,20,21,25)/b19-11+
InChIKeyKPPCTASRHKCKNC-YBFXNURJSA-N
MW336.35 g/mol
LogP1.71
Rot. Bonds5

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

N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 137007136) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID137007136
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C18H16N4O3/c23-13-7-5-12(6-8-13)11-19-22-17(24)10-9-16-20-15-4-2-1-3-14(15)18(25)21-16/h1-8,11,23H,9-10H2,(H,22,24)(H,20,21,25)/b19-11+
InChIKeyKPPCTASRHKCKNC-YBFXNURJSA-N
XLogP1.71
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007143
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007145
4-hydroxy-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
CID 135767696
N-(4-anilinophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258775
N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135439186
N-[(E)-benzylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 6877145
3-(1H-benzimidazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135647103
N,N'-bis[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
CID 136704221
N-benzhydryl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135724863
3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 135636453
N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide
CID 135449642
3-(4-oxo-3H-quinazolin-2-yl)-N-prop-2-ynylpropanamide
CID 135687166

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 137007136) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)cc1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is KPPCTASRHKCKNC-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-13-7-5-12(6-8-13)11-19-22-17(24)10-9-16-20-15-4-2-1-3-14(15)18(25)21-16/h1-8,11,23H,9-10H2,(H,22,24)(H,20,21,25)/b19-11+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 336.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 137007136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).