3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide

C20H23N3O4 — CID 26776908

IUPAC3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
SMILESCCCCCc1ccc(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O4/c1-2-3-4-6-15-9-11-17(12-10-15)22-19(24)14-21-20(25)16-7-5-8-18(13-16)23(26)27/h5,7-13H,2-4,6,14H2,1H3,(H,21,25)(H,22,24)
InChIKeyUQQIXEKOFNUQBY-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.70
Rot. Bonds9

About 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide

3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide (PubChem CID 26776908) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
PubChem CID26776908
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
SMILESCCCCCc1ccc(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O4/c1-2-3-4-6-15-9-11-17(12-10-15)22-19(24)14-21-20(25)16-7-5-8-18(13-16)23(26)27/h5,7-13H,2-4,6,14H2,1H3,(H,21,25)(H,22,24)
InChIKeyUQQIXEKOFNUQBY-UHFFFAOYSA-N
XLogP3.70
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

3-methyl-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776933
N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide
CID 3005910
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
CID 55346094
N-[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4926283
N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
CID 114310201
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
3-nitro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26591854

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide (CID 26776908) is 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide is CCCCCc1ccc(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide?
The InChIKey is UQQIXEKOFNUQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-3-4-6-15-9-11-17(12-10-15)22-19(24)14-21-20(25)16-7-5-8-18(13-16)23(26)27/h5,7-13H,2-4,6,14H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide?
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide has a molecular weight of 369.42 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide is sourced from PubChem (CID 26776908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).