(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide

C24H27N3O4 — CID 25027292

IUPAC(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide
SMILESCCNC(=O)/C(=C\c1ccc(OC)c(/C=C2\Oc3ccccc3N(C)C2=O)c1)N(C)C
InChIInChI=1S/C24H27N3O4/c1-6-25-23(28)19(26(2)3)14-16-11-12-20(30-5)17(13-16)15-22-24(29)27(4)18-9-7-8-10-21(18)31-22/h7-15H,6H2,1-5H3,(H,25,28)/b19-14+,22-15-
InChIKeyBCNBEZDLANIFAM-KWQDRWMCSA-N
MW421.50 g/mol
LogP3.13
Rot. Bonds6

About (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide

(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide (PubChem CID 25027292) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide
PubChem CID25027292
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide
SMILESCCNC(=O)/C(=C\c1ccc(OC)c(/C=C2\Oc3ccccc3N(C)C2=O)c1)N(C)C
InChIInChI=1S/C24H27N3O4/c1-6-25-23(28)19(26(2)3)14-16-11-12-20(30-5)17(13-16)15-22-24(29)27(4)18-9-7-8-10-21(18)31-22/h7-15H,6H2,1-5H3,(H,25,28)/b19-14+,22-15-
InChIKeyBCNBEZDLANIFAM-KWQDRWMCSA-N
XLogP3.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.13
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

(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one
CID 143664865
(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 25030741
(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 143664877
2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5177746
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-1,4-benzoxazin-3-one
CID 155548818
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 46373432
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 46250781
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4219267
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
CID 46373441
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058
N-[(2-methoxyphenyl)methyl]-2-[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373774

Frequently Asked Questions

What is the IUPAC name of (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide (CID 25027292) is (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide is CCNC(=O)/C(=C\c1ccc(OC)c(/C=C2\Oc3ccccc3N(C)C2=O)c1)N(C)C.
What is the InChIKey of (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide?
The InChIKey is BCNBEZDLANIFAM-KWQDRWMCSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-6-25-23(28)19(26(2)3)14-16-11-12-20(30-5)17(13-16)15-22-24(29)27(4)18-9-7-8-10-21(18)31-22/h7-15H,6H2,1-5H3,(H,25,28)/b19-14+,22-15-.
What are the key properties of (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide?
(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25027292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).