2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide

C21H21N3O4 — CID 46612747

IUPAC2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESO=C(Cc1coc2cc3c(cc12)CCC3)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4/c25-21(23-9-8-22-18-6-1-2-7-19(18)24(26)27)12-16-13-28-20-11-15-5-3-4-14(15)10-17(16)20/h1-2,6-7,10-11,13,22H,3-5,8-9,12H2,(H,23,25)
InChIKeyKHDFJCGGENDSDY-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.60
Rot. Bonds7

About 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide

2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide (PubChem CID 46612747) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
PubChem CID46612747
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESO=C(Cc1coc2cc3c(cc12)CCC3)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4/c25-21(23-9-8-22-18-6-1-2-7-19(18)24(26)27)12-16-13-28-20-11-15-5-3-4-14(15)10-17(16)20/h1-2,6-7,10-11,13,22H,3-5,8-9,12H2,(H,23,25)
InChIKeyKHDFJCGGENDSDY-UHFFFAOYSA-N
XLogP3.60
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.60
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

N-[2-(2-nitroanilino)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 9278484
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
CID 55517902
N-tert-butyl-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 9451645
N-[2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 60532623
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(2-methoxyphenyl)acetamide
CID 2641753
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(3-ethoxypropyl)acetamide
CID 29292252
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 51154057
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 29291454
2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952
N-[2-(2-nitroanilino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9278830
N-(3-butoxypropyl)-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 29292447

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide (CID 46612747) is 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide is O=C(Cc1coc2cc3c(cc12)CCC3)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The InChIKey is KHDFJCGGENDSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-21(23-9-8-22-18-6-1-2-7-19(18)24(26)27)12-16-13-28-20-11-15-5-3-4-14(15)10-17(16)20/h1-2,6-7,10-11,13,22H,3-5,8-9,12H2,(H,23,25).
What are the key properties of 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide has a molecular weight of 379.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 46612747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).