2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide

C22H19N3O4 — CID 46415646

IUPAC2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O4/c26-21(24-12-11-23-17-6-8-18(9-7-17)25(27)28)13-16-14-29-20-10-5-15-3-1-2-4-19(15)22(16)20/h1-10,14,23H,11-13H2,(H,24,26)
InChIKeySDACQAXORVWEQU-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.26
Rot. Bonds7

About 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide

2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide (PubChem CID 46415646) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide
PubChem CID46415646
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O4/c26-21(24-12-11-23-17-6-8-18(9-7-17)25(27)28)13-16-14-29-20-10-5-15-3-1-2-4-19(15)22(16)20/h1-10,14,23H,11-13H2,(H,24,26)
InChIKeySDACQAXORVWEQU-UHFFFAOYSA-N
XLogP4.26
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-naphthalen-2-yl-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308928
2-benzo[e][1]benzofuran-1-yl-N-(4-methyl-3-nitrophenyl)acetamide
CID 16797044
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
2-benzo[e][1]benzofuran-1-yl-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide
CID 18110418
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9309082
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8887436
2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 22831135
2-benzo[e][1]benzofuran-1-yl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 4728274
N'-(2-benzo[e][1]benzofuran-1-ylacetyl)-2-methylbenzohydrazide
CID 4728287
2-benzo[e][1]benzofuran-1-yl-N-[(3-methoxyphenyl)methyl]acetamide
CID 8921521
2-benzo[e][1]benzofuran-1-yl-N-piperidin-1-ylacetamide
CID 9271571
2-benzo[e][1]benzofuran-1-yl-N-(2-chlorophenyl)acetamide
CID 829773

Frequently Asked Questions

What is the IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide (CID 46415646) is 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide is O=C(Cc1coc2ccc3ccccc3c12)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide?
The InChIKey is SDACQAXORVWEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c26-21(24-12-11-23-17-6-8-18(9-7-17)25(27)28)13-16-14-29-20-10-5-15-3-1-2-4-19(15)22(16)20/h1-10,14,23H,11-13H2,(H,24,26).
What are the key properties of 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide?
2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide has a molecular weight of 389.41 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[e][1]benzofuran-1-yl-N-[2-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 46415646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).