N-[4-(diethylamino)phenyl]-2-nitrobenzamide

C17H19N3O3 — CID 675939

IUPACN-[4-(diethylamino)phenyl]-2-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-3-19(4-2)14-11-9-13(10-12-14)18-17(21)15-7-5-6-8-16(15)20(22)23/h5-12H,3-4H2,1-2H3,(H,18,21)
InChIKeyILACFEJISPLWOY-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.69
Rot. Bonds6

About N-[4-(diethylamino)phenyl]-2-nitrobenzamide

N-[4-(diethylamino)phenyl]-2-nitrobenzamide (PubChem CID 675939) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-nitrobenzamide
PubChem CID675939
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[4-(diethylamino)phenyl]-2-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-3-19(4-2)14-11-9-13(10-12-14)18-17(21)15-7-5-6-8-16(15)20(22)23/h5-12H,3-4H2,1-2H3,(H,18,21)
InChIKeyILACFEJISPLWOY-UHFFFAOYSA-N
XLogP3.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

Benzamide, N-(3-nitrophenyl)-
CID 78503
3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
2-Amino-N-phenylbenzamide
CID 78142
U 17660
CID 26008
4'-Nitrobenzanilide
CID 76930
N-(2-Methyl-5-nitrophenyl)benzamide
CID 269062
Cyclopeptine
CID 179574
5,10-Dihydro-2-nitro-11H-dibenzo(b,e)(1,4)diazepin-11-one
CID 3821471
4'-Nitro-p-toluanilide
CID 99257
2-(Acetylamino)benzamide
CID 118553
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
Dehydrocyclopeptine
CID 15649436

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-nitrobenzamide (CID 675939) is N-[4-(diethylamino)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-nitrobenzamide is CCN(CC)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-nitrobenzamide?
The InChIKey is ILACFEJISPLWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-19(4-2)14-11-9-13(10-12-14)18-17(21)15-7-5-6-8-16(15)20(22)23/h5-12H,3-4H2,1-2H3,(H,18,21).
What are the key properties of N-[4-(diethylamino)phenyl]-2-nitrobenzamide?
N-[4-(diethylamino)phenyl]-2-nitrobenzamide has a molecular weight of 313.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 675939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).