(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

C20H19N3O4 — CID 46520996

IUPAC(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1
InChIInChI=1S/C20H19N3O4/c1-12-20(26)23-17-11-16(8-9-18(17)27-12)22-19(25)10-5-14-3-6-15(7-4-14)21-13(2)24/h3-12H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/b10-5+
InChIKeyVMWLMSORUZOGRI-BJMVGYQFSA-N
MW365.39 g/mol
LogP3.02
Rot. Bonds4

About (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 46520996) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID46520996
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1
InChIInChI=1S/C20H19N3O4/c1-12-20(26)23-17-11-16(8-9-18(17)27-12)22-19(25)10-5-14-3-6-15(7-4-14)21-13(2)24/h3-12H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/b10-5+
InChIKeyVMWLMSORUZOGRI-BJMVGYQFSA-N
XLogP3.02
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9146133
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
(E)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43014018
(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9146061
(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9146461
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-(prop-2-enoylamino)benzamide
CID 166403537
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46509280
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9147398
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46552434

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 46520996) is (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is VMWLMSORUZOGRI-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-20(26)23-17-11-16(8-9-18(17)27-12)22-19(25)10-5-14-3-6-15(7-4-14)21-13(2)24/h3-12H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/b10-5+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 365.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 46520996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).