ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate

C19H24N2O4 — CID 85366631

IUPACethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(C(C)=CC(=O)N(CC)CC)cc2c1N
InChIInChI=1S/C19H24N2O4/c1-5-21(6-2)16(22)10-12(4)13-8-9-15-14(11-13)17(20)18(25-15)19(23)24-7-3/h8-11H,5-7,20H2,1-4H3
InChIKeyRQWJOEBOUDPKSI-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.46
Rot. Bonds6

About ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate

ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate (PubChem CID 85366631) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
PubChem CID85366631
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(C(C)=CC(=O)N(CC)CC)cc2c1N
InChIInChI=1S/C19H24N2O4/c1-5-21(6-2)16(22)10-12(4)13-8-9-15-14(11-13)17(20)18(25-15)19(23)24-7-3/h8-11H,5-7,20H2,1-4H3
InChIKeyRQWJOEBOUDPKSI-UHFFFAOYSA-N
XLogP3.46
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.46
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

ethyl 3-amino-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 11013350
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
(E)-3-[2-acetyl-3-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzofuran-5-yl]-N,N-diethylbut-2-enamide
CID 11305768
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
N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
CID 91314888
(Z)-3-(2-acetyl-3-amino-1-benzofuran-5-yl)-1-morpholin-4-ylbut-2-en-1-one
CID 23111220
N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 73129036
3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide
CID 72986189
ethyl 2-methyl-4-oxochromene-6-carboxylate
CID 15939970
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate
CID 78901773
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate (CID 85366631) is ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(C(C)=CC(=O)N(CC)CC)cc2c1N.
What is the InChIKey of ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate?
The InChIKey is RQWJOEBOUDPKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-5-21(6-2)16(22)10-12(4)13-8-9-15-14(11-13)17(20)18(25-15)19(23)24-7-3/h8-11H,5-7,20H2,1-4H3.
What are the key properties of ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate?
ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 85366631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).