(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22N2O4 — CID 8946255

IUPAC(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1
InChIInChI=1S/C21H22N2O4/c1-3-26-16-11-8-15(9-12-16)10-13-20(24)23-14-19(21(25)22-2)27-18-7-5-4-6-17(18)23/h4-13,19H,3,14H2,1-2H3,(H,22,25)/b13-10+/t19-/m0/s1
InChIKeyXSDKERAAOIOJMI-QHSLDKKCSA-N
MW366.42 g/mol
LogP2.64
Rot. Bonds5

About (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946255) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946255
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1
InChIInChI=1S/C21H22N2O4/c1-3-26-16-11-8-15(9-12-16)10-13-20(24)23-14-19(21(25)22-2)27-18-7-5-4-6-17(18)23/h4-13,19H,3,14H2,1-2H3,(H,22,25)/b13-10+/t19-/m0/s1
InChIKeyXSDKERAAOIOJMI-QHSLDKKCSA-N
XLogP2.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945237
(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945998
(2S)-4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945493
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
N-methyl-4-[2-(4-nitrophenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51232901
(2R)-N-methyl-4-(4-phenylmethoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945926

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946255) is (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1.
What is the InChIKey of (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XSDKERAAOIOJMI-QHSLDKKCSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-26-16-11-8-15(9-12-16)10-13-20(24)23-14-19(21(25)22-2)27-18-7-5-4-6-17(18)23/h4-13,19H,3,14H2,1-2H3,(H,22,25)/b13-10+/t19-/m0/s1.
What are the key properties of (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).