[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C20H19N3O7 — CID 8887436

IUPAC[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESO=C(COC(=O)Cc1coc2cc(O)ccc12)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O7/c24-16-5-6-17-13(11-29-18(17)10-16)9-20(26)30-12-19(25)22-8-7-21-14-1-3-15(4-2-14)23(27)28/h1-6,10-11,21,24H,7-9,12H2,(H,22,25)
InChIKeyDHODEQOYWRVDOS-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.36
Rot. Bonds9

About [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8887436) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID8887436
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESO=C(COC(=O)Cc1coc2cc(O)ccc12)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O7/c24-16-5-6-17-13(11-29-18(17)10-16)9-20(26)30-12-19(25)22-8-7-21-14-1-3-15(4-2-14)23(27)28/h1-6,10-11,21,24H,7-9,12H2,(H,22,25)
InChIKeyDHODEQOYWRVDOS-UHFFFAOYSA-N
XLogP2.36
TPSA143.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415410
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807217
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807088
(2-anilino-2-oxoethyl) 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807183
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8887363
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807175
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415387
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415531
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414667
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414762
2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide
CID 46415646
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525096

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8887436) is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is O=C(COC(=O)Cc1coc2cc(O)ccc12)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is DHODEQOYWRVDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c24-16-5-6-17-13(11-29-18(17)10-16)9-20(26)30-12-19(25)22-8-7-21-14-1-3-15(4-2-14)23(27)28/h1-6,10-11,21,24H,7-9,12H2,(H,22,25).
What are the key properties of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 413.39 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8887436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).