N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

C22H22N2O5 — CID 172986554

IUPACN-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N/N=C(\C)c2coc3ccccc23)cc1OC
InChIInChI=1S/C22H22N2O5/c1-14(17-13-29-19-7-5-4-6-16(17)19)23-24-22(26)11-9-18(25)15-8-10-20(27-2)21(12-15)28-3/h4-8,10,12-13H,9,11H2,1-3H3,(H,24,26)/b23-14+
InChIKeyQOXYYZYQDDKHQJ-OEAKJJBVSA-N
MW394.43 g/mol
LogP3.95
Rot. Bonds8

About N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 172986554) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
PubChem CID172986554
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N/N=C(\C)c2coc3ccccc23)cc1OC
InChIInChI=1S/C22H22N2O5/c1-14(17-13-29-19-7-5-4-6-16(17)19)23-24-22(26)11-9-18(25)15-8-10-20(27-2)21(12-15)28-3/h4-8,10,12-13H,9,11H2,1-3H3,(H,24,26)/b23-14+
InChIKeyQOXYYZYQDDKHQJ-OEAKJJBVSA-N
XLogP3.95
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 123835974
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
N-[(Z)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide;N-[(E)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 157158138
N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
CID 5058567
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-3-phenylpropanamide
CID 4146056
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 158835820
1-(1-benzofuran-3-yl)-2-(2-methoxyphenoxy)ethanone
CID 43612267
4-(3,4-dimethoxyphenyl)-N-[(Z)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-4-oxobutanamide
CID 160625527
4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide
CID 172973567
3,4-dimethoxy-N-[2-oxo-2-[(2E)-2-(1-quinolin-4-ylethylidene)hydrazinyl]ethyl]benzamide
CID 90061604
4-(3,4-dimethoxyphenyl)-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-oxobutanamide
CID 172924330
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (CID 172986554) is N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N/N=C(\C)c2coc3ccccc23)cc1OC.
What is the InChIKey of N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is QOXYYZYQDDKHQJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(17-13-29-19-7-5-4-6-16(17)19)23-24-22(26)11-9-18(25)15-8-10-20(27-2)21(12-15)28-3/h4-8,10,12-13H,9,11H2,1-3H3,(H,24,26)/b23-14+.
What are the key properties of N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 394.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 172986554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).