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

C20H20N4O4 — CID 137007143

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCOc1cc(/C=N/NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)ccc1O
InChIInChI=1S/C20H20N4O4/c1-28-17-11-13(9-10-16(17)25)12-21-24-19(26)8-4-7-18-22-15-6-3-2-5-14(15)20(27)23-18/h2-3,5-6,9-12,25H,4,7-8H2,1H3,(H,24,26)(H,22,23,27)/b21-12+
InChIKeyRXQSGFLBGHBQCC-CIAFOILYSA-N
MW380.40 g/mol
LogP2.11
Rot. Bonds7

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 137007143) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID137007143
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCOc1cc(/C=N/NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)ccc1O
InChIInChI=1S/C20H20N4O4/c1-28-17-11-13(9-10-16(17)25)12-21-24-19(26)8-4-7-18-22-15-6-3-2-5-14(15)20(27)23-18/h2-3,5-6,9-12,25H,4,7-8H2,1H3,(H,24,26)(H,22,23,27)/b21-12+
InChIKeyRXQSGFLBGHBQCC-CIAFOILYSA-N
XLogP2.11
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-3,5-dimethoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007145
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007136
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 135757722
N-[(2,4-dimethoxyphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303370
N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 137063527
3-carbazol-9-yl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135470781
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110339461
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-oxoquinazolin-3-yl)acetamide
CID 135541141
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide
CID 2754894
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684538
N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135927606

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 137007143) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is COc1cc(/C=N/NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is RXQSGFLBGHBQCC-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-28-17-11-13(9-10-16(17)25)12-21-24-19(26)8-4-7-18-22-15-6-3-2-5-14(15)20(27)23-18/h2-3,5-6,9-12,25H,4,7-8H2,1H3,(H,24,26)(H,22,23,27)/b21-12+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 380.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 137007143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).