N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide

C17H18N2O4 — CID 17160534

IUPACN-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
SMILESCCC(C)Oc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-3-12(2)23-16-9-7-14(8-10-16)18-17(20)13-5-4-6-15(11-13)19(21)22/h4-12H,3H2,1-2H3,(H,18,20)
InChIKeyPRZYFXDOSIJAKB-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.02
Rot. Bonds6

About N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide

N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide (PubChem CID 17160534) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
PubChem CID17160534
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
SMILESCCC(C)Oc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-3-12(2)23-16-9-7-14(8-10-16)18-17(20)13-5-4-6-15(11-13)19(21)22/h4-12H,3H2,1-2H3,(H,18,20)
InChIKeyPRZYFXDOSIJAKB-UHFFFAOYSA-N
XLogP4.02
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 17160708
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
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-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 41065885
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
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
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
propan-2-yl 4-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]benzoate
CID 40769471
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide?
The IUPAC name of N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide (CID 17160534) is N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide?
The canonical SMILES for N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide is CCC(C)Oc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide?
The InChIKey is PRZYFXDOSIJAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-12(2)23-16-9-7-14(8-10-16)18-17(20)13-5-4-6-15(11-13)19(21)22/h4-12H,3H2,1-2H3,(H,18,20).
What are the key properties of N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide?
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 17160534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).