N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide

C21H24N4O5 — CID 1293489

IUPACN-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O5/c26-21(16-1-3-17(4-2-16)25(27)28)22-19-6-5-18(23-7-11-29-12-8-23)15-20(19)24-9-13-30-14-10-24/h1-6,15H,7-14H2,(H,22,26)
InChIKeyQKTCHIVRTCUMSO-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.52
Rot. Bonds5

About N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide

N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide (PubChem CID 1293489) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide
PubChem CID1293489
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O5/c26-21(16-1-3-17(4-2-16)25(27)28)22-19-6-5-18(23-7-11-29-12-8-23)15-20(19)24-9-13-30-14-10-24/h1-6,15H,7-14H2,(H,22,26)
InChIKeyQKTCHIVRTCUMSO-UHFFFAOYSA-N
XLogP2.52
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide?
The IUPAC name of N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide (CID 1293489) is N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide?
The canonical SMILES for N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide is O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide?
The InChIKey is QKTCHIVRTCUMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c26-21(16-1-3-17(4-2-16)25(27)28)22-19-6-5-18(23-7-11-29-12-8-23)15-20(19)24-9-13-30-14-10-24/h1-6,15H,7-14H2,(H,22,26).
What are the key properties of N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide?
N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide has a molecular weight of 412.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimorpholin-4-ylphenyl)-4-nitrobenzamide is sourced from PubChem (CID 1293489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).