(3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H20N2O5 — CID 9237726

IUPAC(3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1cccc2cc(/C(C)=N\NC(=O)[C@H]3COc4ccccc4O3)oc12
InChIInChI=1S/C21H20N2O5/c1-3-25-17-10-6-7-14-11-18(28-20(14)17)13(2)22-23-21(24)19-12-26-15-8-4-5-9-16(15)27-19/h4-11,19H,3,12H2,1-2H3,(H,23,24)/b22-13-/t19-/m1/s1
InChIKeyNBMOICOFXFWZLC-UUMRFZBWSA-N
MW380.40 g/mol
LogP3.51
Rot. Bonds5

About (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9237726) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9237726
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1cccc2cc(/C(C)=N\NC(=O)[C@H]3COc4ccccc4O3)oc12
InChIInChI=1S/C21H20N2O5/c1-3-25-17-10-6-7-14-11-18(28-20(14)17)13(2)22-23-21(24)19-12-26-15-8-4-5-9-16(15)27-19/h4-11,19H,3,12H2,1-2H3,(H,23,24)/b22-13-/t19-/m1/s1
InChIKeyNBMOICOFXFWZLC-UUMRFZBWSA-N
XLogP3.51
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.51
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'}

Analyze (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2-fluorobenzamide
CID 9235854
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897345
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171979122
(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7784238
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3093085
(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6542417
5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826225
N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030122

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9237726) is (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1cccc2cc(/C(C)=N\NC(=O)[C@H]3COc4ccccc4O3)oc12.
What is the InChIKey of (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NBMOICOFXFWZLC-UUMRFZBWSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-25-17-10-6-7-14-11-18(28-20(14)17)13(2)22-23-21(24)19-12-26-15-8-4-5-9-16(15)27-19/h4-11,19H,3,12H2,1-2H3,(H,23,24)/b22-13-/t19-/m1/s1.
What are the key properties of (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9237726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).