(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one

C20H24N2O4 — CID 7574660

IUPAC(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(N[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C20H24N2O4/c1-5-22(6-2)14-9-7-13(8-10-14)21-19-15-11-12-16(24-3)18(25-4)17(15)20(23)26-19/h7-12,19,21H,5-6H2,1-4H3/t19-/m1/s1
InChIKeyVGKZSVLZPMJYLZ-LJQANCHMSA-N
MW356.42 g/mol
LogP3.83
Rot. Bonds7

About (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one

(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 7574660) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID7574660
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(N[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C20H24N2O4/c1-5-22(6-2)14-9-7-13(8-10-14)21-19-15-11-12-16(24-3)18(25-4)17(15)20(23)26-19/h7-12,19,21H,5-6H2,1-4H3/t19-/m1/s1
InChIKeyVGKZSVLZPMJYLZ-LJQANCHMSA-N
XLogP3.83
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657817
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 950529
1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3-(4-methoxyphenyl)urea
CID 6574304

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 7574660) is (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one is CCN(CC)c1ccc(N[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1.
What is the InChIKey of (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is VGKZSVLZPMJYLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-5-22(6-2)14-9-7-13(8-10-14)21-19-15-11-12-16(24-3)18(25-4)17(15)20(23)26-19/h7-12,19,21H,5-6H2,1-4H3/t19-/m1/s1.
What are the key properties of (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 356.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 7574660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).