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

C22H24N2O5 — CID 8945998

IUPAC(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cc(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)ccc1OC
InChIInChI=1S/C22H24N2O5/c1-4-28-19-13-15(9-11-18(19)27-3)10-12-21(25)24-14-20(22(26)23-2)29-17-8-6-5-7-16(17)24/h5-13,20H,4,14H2,1-3H3,(H,23,26)/b12-10+/t20-/m0/s1
InChIKeyUGJVBGNUYBQQOW-XETPZZHUSA-N
MW396.44 g/mol
LogP2.65
Rot. Bonds6

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

(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8945998) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8945998
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cc(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)ccc1OC
InChIInChI=1S/C22H24N2O5/c1-4-28-19-13-15(9-11-18(19)27-3)10-12-21(25)24-14-20(22(26)23-2)29-17-8-6-5-7-16(17)24/h5-13,20H,4,14H2,1-3H3,(H,23,26)/b12-10+/t20-/m0/s1
InChIKeyUGJVBGNUYBQQOW-XETPZZHUSA-N
XLogP2.65
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3,4-dimethoxyphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945313
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9425290
(2R)-4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42235789
(2R)-4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946882
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
4-[3-(2,5-dimethoxyphenyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46539224
(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946795
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 1178477

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8945998) is (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1cc(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)ccc1OC.
What is the InChIKey of (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UGJVBGNUYBQQOW-XETPZZHUSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-28-19-13-15(9-11-18(19)27-3)10-12-21(25)24-14-20(22(26)23-2)29-17-8-6-5-7-16(17)24/h5-13,20H,4,14H2,1-3H3,(H,23,26)/b12-10+/t20-/m0/s1.
What are the key properties of (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8945998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).