N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide

C19H20N2O5 — CID 19645279

IUPACN-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide
SMILESCC(C)(C)C(=O)COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)17(22)12-26-16-9-5-7-14(11-16)20-18(23)13-6-4-8-15(10-13)21(24)25/h4-11H,12H2,1-3H3,(H,20,23)
InChIKeyCLIJXHSLSULCBV-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.84
Rot. Bonds6

About N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide

N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide (PubChem CID 19645279) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide
PubChem CID19645279
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC NameN-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide
SMILESCC(C)(C)C(=O)COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)17(22)12-26-16-9-5-7-14(11-16)20-18(23)13-6-4-8-15(10-13)21(24)25/h4-11H,12H2,1-3H3,(H,20,23)
InChIKeyCLIJXHSLSULCBV-UHFFFAOYSA-N
XLogP3.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.84
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

4-chloro-N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]benzamide
CID 19645276
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
CID 55865426
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
N-(3-nitrophenyl)-3-(2-phenylethoxy)benzamide
CID 17134273
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 3888570
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
N-(3-methoxyphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 3548121
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide (CID 19645279) is N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide is CC(C)(C)C(=O)COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide?
The InChIKey is CLIJXHSLSULCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-19(2,3)17(22)12-26-16-9-5-7-14(11-16)20-18(23)13-6-4-8-15(10-13)21(24)25/h4-11H,12H2,1-3H3,(H,20,23).
What are the key properties of N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide?
N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide has a molecular weight of 356.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 19645279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).