N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide

C21H23N3O5 — CID 9253438

IUPACN-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(OCC(=O)N2CCCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c25-20(23-12-3-1-2-4-13-23)15-29-19-10-8-17(9-11-19)22-21(26)16-6-5-7-18(14-16)24(27)28/h5-11,14H,1-4,12-13,15H2,(H,22,26)
InChIKeyMGEDLICNYBOFHU-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.63
Rot. Bonds6

About N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide

N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide (PubChem CID 9253438) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
PubChem CID9253438
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(OCC(=O)N2CCCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c25-20(23-12-3-1-2-4-13-23)15-29-19-10-8-17(9-11-19)22-21(26)16-6-5-7-18(14-16)24(27)28/h5-11,14H,1-4,12-13,15H2,(H,22,26)
InChIKeyMGEDLICNYBOFHU-UHFFFAOYSA-N
XLogP3.63
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253554
N-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253549
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 23882818
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
3-nitro-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298793

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide (CID 9253438) is N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide is O=C(Nc1ccc(OCC(=O)N2CCCCCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The InChIKey is MGEDLICNYBOFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-20(23-12-3-1-2-4-13-23)15-29-19-10-8-17(9-11-19)22-21(26)16-6-5-7-18(14-16)24(27)28/h5-11,14H,1-4,12-13,15H2,(H,22,26).
What are the key properties of N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide?
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide has a molecular weight of 397.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 9253438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).