N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide

C21H23N5O4 — CID 46203623

IUPACN-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide
SMILESNc1ccccc1NC(=O)CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C21H23N5O4/c22-17-10-5-6-11-18(17)23-19(27)12-3-1-2-4-13-20-24-21(25-30-20)15-8-7-9-16(14-15)26(28)29/h5-11,14H,1-4,12-13,22H2,(H,23,27)
InChIKeyZMIVXSPLTZNUFE-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.36
Rot. Bonds10

About N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide

N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide (PubChem CID 46203623) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide
PubChem CID46203623
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide
SMILESNc1ccccc1NC(=O)CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C21H23N5O4/c22-17-10-5-6-11-18(17)23-19(27)12-3-1-2-4-13-20-24-21(25-30-20)15-8-7-9-16(14-15)26(28)29/h5-11,14H,1-4,12-13,22H2,(H,23,27)
InChIKeyZMIVXSPLTZNUFE-UHFFFAOYSA-N
XLogP4.36
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide?
The IUPAC name of N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide (CID 46203623) is N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide.
What is the SMILES notation for N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide?
The canonical SMILES for N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide is Nc1ccccc1NC(=O)CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide?
The InChIKey is ZMIVXSPLTZNUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c22-17-10-5-6-11-18(17)23-19(27)12-3-1-2-4-13-20-24-21(25-30-20)15-8-7-9-16(14-15)26(28)29/h5-11,14H,1-4,12-13,22H2,(H,23,27).
What are the key properties of N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide?
N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide has a molecular weight of 409.45 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-7-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide is sourced from PubChem (CID 46203623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).