N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide

C17H17N3O5 — CID 2936857

IUPACN-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O5/c1-3-16(21)18-12-6-4-11(5-7-12)17(22)19-14-9-8-13(25-2)10-15(14)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMYMSSWNUVNZTOK-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.20
Rot. Bonds6

About N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide

N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide (PubChem CID 2936857) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide
PubChem CID2936857
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O5/c1-3-16(21)18-12-6-4-11(5-7-12)17(22)19-14-9-8-13(25-2)10-15(14)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMYMSSWNUVNZTOK-UHFFFAOYSA-N
XLogP3.20
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide (CID 2936857) is N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide?
The InChIKey is MYMSSWNUVNZTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-3-16(21)18-12-6-4-11(5-7-12)17(22)19-14-9-8-13(25-2)10-15(14)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide?
N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide has a molecular weight of 343.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-4-(propanoylamino)benzamide is sourced from PubChem (CID 2936857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).