4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide

C21H23ClN4O5 — CID 4824096

IUPAC4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23ClN4O5/c22-17-3-1-15(13-19(17)26(28)29)21(27)23-18-4-2-16(24-5-9-30-10-6-24)14-20(18)25-7-11-31-12-8-25/h1-4,13-14H,5-12H2,(H,23,27)
InChIKeyOMIZOMQHBHZDHP-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.17
Rot. Bonds5

About 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide

4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide (PubChem CID 4824096) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide
PubChem CID4824096
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC Name4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23ClN4O5/c22-17-3-1-15(13-19(17)26(28)29)21(27)23-18-4-2-16(24-5-9-30-10-6-24)14-20(18)25-7-11-31-12-8-25/h1-4,13-14H,5-12H2,(H,23,27)
InChIKeyOMIZOMQHBHZDHP-UHFFFAOYSA-N
XLogP3.17
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.17
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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Related Compounds

4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220891
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
3-chloro-4-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220829
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
4-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 4933099
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220839
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide (CID 4824096) is 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide is O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide?
The InChIKey is OMIZOMQHBHZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c22-17-3-1-15(13-19(17)26(28)29)21(27)23-18-4-2-16(24-5-9-30-10-6-24)14-20(18)25-7-11-31-12-8-25/h1-4,13-14H,5-12H2,(H,23,27).
What are the key properties of 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide?
4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide has a molecular weight of 446.89 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 4824096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).