3-nitro-N-(4-pentoxyphenyl)benzamide

C18H20N2O4 — CID 2281129

IUPAC3-nitro-N-(4-pentoxyphenyl)benzamide
SMILESCCCCCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-2-3-4-12-24-17-10-8-15(9-11-17)19-18(21)14-6-5-7-16(13-14)20(22)23/h5-11,13H,2-4,12H2,1H3,(H,19,21)
InChIKeyNENSHKFOQNKILF-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.42
Rot. Bonds8

About 3-nitro-N-(4-pentoxyphenyl)benzamide

3-nitro-N-(4-pentoxyphenyl)benzamide (PubChem CID 2281129) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-nitro-N-(4-pentoxyphenyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(4-pentoxyphenyl)benzamide
PubChem CID2281129
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-nitro-N-(4-pentoxyphenyl)benzamide
SMILESCCCCCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-2-3-4-12-24-17-10-8-15(9-11-17)19-18(21)14-6-5-7-16(13-14)20(22)23/h5-11,13H,2-4,12H2,1H3,(H,19,21)
InChIKeyNENSHKFOQNKILF-UHFFFAOYSA-N
XLogP4.42
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide
CID 54441476
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253554

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-pentoxyphenyl)benzamide?
The IUPAC name of 3-nitro-N-(4-pentoxyphenyl)benzamide (CID 2281129) is 3-nitro-N-(4-pentoxyphenyl)benzamide.
What is the SMILES notation for 3-nitro-N-(4-pentoxyphenyl)benzamide?
The canonical SMILES for 3-nitro-N-(4-pentoxyphenyl)benzamide is CCCCCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-(4-pentoxyphenyl)benzamide?
The InChIKey is NENSHKFOQNKILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-3-4-12-24-17-10-8-15(9-11-17)19-18(21)14-6-5-7-16(13-14)20(22)23/h5-11,13H,2-4,12H2,1H3,(H,19,21).
What are the key properties of 3-nitro-N-(4-pentoxyphenyl)benzamide?
3-nitro-N-(4-pentoxyphenyl)benzamide has a molecular weight of 328.37 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-pentoxyphenyl)benzamide is sourced from PubChem (CID 2281129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).