2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide

C19H17N3O5 — CID 167790768

IUPAC2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c1
InChIInChI=1S/C19H17N3O5/c1-3-17(24)20-11-4-6-15(23)13(8-11)19(26)21-12-5-7-16-14(9-12)22(2)18(25)10-27-16/h3-9,23H,1,10H2,2H3,(H,20,24)(H,21,26)
InChIKeyPOGBNIPMJMNHPE-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.12
Rot. Bonds4

About 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide

2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide (PubChem CID 167790768) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide
PubChem CID167790768
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c1
InChIInChI=1S/C19H17N3O5/c1-3-17(24)20-11-4-6-15(23)13(8-11)19(26)21-12-5-7-16-14(9-12)22(2)18(25)10-27-16/h3-9,23H,1,10H2,2H3,(H,20,24)(H,21,26)
InChIKeyPOGBNIPMJMNHPE-UHFFFAOYSA-N
XLogP2.12
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxy-3-methoxyphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 131934697
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412586
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 146081080
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
N-(3-chloro-4-methylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763897
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781420
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide?
The IUPAC name of 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide (CID 167790768) is 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c1.
What is the InChIKey of 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide?
The InChIKey is POGBNIPMJMNHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-3-17(24)20-11-4-6-15(23)13(8-11)19(26)21-12-5-7-16-14(9-12)22(2)18(25)10-27-16/h3-9,23H,1,10H2,2H3,(H,20,24)(H,21,26).
What are the key properties of 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide?
2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide has a molecular weight of 367.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 167790768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).