N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide

C17H19N3O5 — CID 874556

IUPACN-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19N3O5/c1-19(2)12-7-5-11(6-8-12)18-17(21)13-9-15(24-3)16(25-4)10-14(13)20(22)23/h5-10H,1-4H3,(H,18,21)
InChIKeyQDRINKICCIYFRW-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.93
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide

N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 874556) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID874556
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC NameN-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19N3O5/c1-19(2)12-7-5-11(6-8-12)18-17(21)13-9-15(24-3)16(25-4)10-14(13)20(22)23/h5-10H,1-4H3,(H,18,21)
InChIKeyQDRINKICCIYFRW-UHFFFAOYSA-N
XLogP2.93
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide (CID 874556) is N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is QDRINKICCIYFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-19(2)12-7-5-11(6-8-12)18-17(21)13-9-15(24-3)16(25-4)10-14(13)20(22)23/h5-10H,1-4H3,(H,18,21).
What are the key properties of N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 345.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 874556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).