N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide

C23H25N3O5 — CID 91314888

IUPACN-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
SMILESCCN(CC)C(=O)C=C(C)c1ccc2oc(C(C)=O)c(NC(=O)C(C#N)C(C)=O)c2c1
InChIInChI=1S/C23H25N3O5/c1-6-26(7-2)20(29)10-13(3)16-8-9-19-17(11-16)21(22(31-19)15(5)28)25-23(30)18(12-24)14(4)27/h8-11,18H,6-7H2,1-5H3,(H,25,30)
InChIKeyHDVOGESPZQOISM-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.57
Rot. Bonds8

About N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide

N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide (PubChem CID 91314888) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
PubChem CID91314888
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC NameN-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
SMILESCCN(CC)C(=O)C=C(C)c1ccc2oc(C(C)=O)c(NC(=O)C(C#N)C(C)=O)c2c1
InChIInChI=1S/C23H25N3O5/c1-6-26(7-2)20(29)10-13(3)16-8-9-19-17(11-16)21(22(31-19)15(5)28)25-23(30)18(12-24)14(4)27/h8-11,18H,6-7H2,1-5H3,(H,25,30)
InChIKeyHDVOGESPZQOISM-UHFFFAOYSA-N
XLogP3.57
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide
CID 91383887
(E)-3-[2-acetyl-3-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzofuran-5-yl]-N,N-diethylbut-2-enamide
CID 11305768
ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 54680302
5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 69075253
ethyl 3-amino-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 11013350
ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 85366631
3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid
CID 91337367
N-[2-acetyl-5-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-(4-methoxyphenyl)acetamide
CID 11260075
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
(Z)-3-(2-acetyl-3-amino-1-benzofuran-5-yl)-1-morpholin-4-ylbut-2-en-1-one
CID 23111220
3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide
CID 72986189
N-(2-acetyl-1-benzofuran-3-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
CID 111496772

Frequently Asked Questions

What is the IUPAC name of N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide?
The IUPAC name of N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide (CID 91314888) is N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide?
The canonical SMILES for N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide is CCN(CC)C(=O)C=C(C)c1ccc2oc(C(C)=O)c(NC(=O)C(C#N)C(C)=O)c2c1.
What is the InChIKey of N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide?
The InChIKey is HDVOGESPZQOISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-6-26(7-2)20(29)10-13(3)16-8-9-19-17(11-16)21(22(31-19)15(5)28)25-23(30)18(12-24)14(4)27/h8-11,18H,6-7H2,1-5H3,(H,25,30).
What are the key properties of N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide?
N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide has a molecular weight of 423.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide is sourced from PubChem (CID 91314888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).