3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide

C20H20Cl2N4O5 — CID 1313978

IUPAC3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20Cl2N4O5/c21-14-11-16(20(28)23-4-5-25-6-8-31-9-7-25)18(17(22)12-14)24-19(27)13-2-1-3-15(10-13)26(29)30/h1-3,10-12H,4-9H2,(H,23,28)(H,24,27)
InChIKeyXQAUWRYIIWTSJG-UHFFFAOYSA-N
MW467.31 g/mol
LogP3.22
Rot. Bonds7

About 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide

3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide (PubChem CID 1313978) has the molecular formula C20H20Cl2N4O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide
PubChem CID1313978
Molecular FormulaC20H20Cl2N4O5
Molecular Weight467.31 g/mol
Exact Mass466.08
IUPAC Name3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20Cl2N4O5/c21-14-11-16(20(28)23-4-5-25-6-8-31-9-7-25)18(17(22)12-14)24-19(27)13-2-1-3-15(10-13)26(29)30/h1-3,10-12H,4-9H2,(H,23,28)(H,24,27)
InChIKeyXQAUWRYIIWTSJG-UHFFFAOYSA-N
XLogP3.22
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)ethyl]-3-nitrobenzamide
CID 755229
2-chloro-N-[2-(morpholin-4-yl)ethyl]-5-nitrobenzamide
CID 743663
4-chloro-N-[2-(4-morpholinyl)ethyl]-2-nitrobenzamide
CID 743667
N-[2-(4-morpholinyl)ethyl]-2-[(3-nitrobenzoyl)amino]benzamide
CID 2944373
(4-(3-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 26365758
(4-(4-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580261
3,5-dichloro-2-[(2,4-dichlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 991459
N-(3-chlorophenyl)-4-{[3-(4-morpholinyl)propyl]amino}-3-nitrobenzamide
CID 2895237
N-(4-Chloro-3-nitro-phenyl)-4-(3-morpholin-4-yl-propylamino)-3-nitro-benzamide
CID 3146345
4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide
CID 4689885
N-{(E)-4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-2-nitro-benzamide
CID 11408287
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 24980458

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide?
The IUPAC name of 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide (CID 1313978) is 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide?
The canonical SMILES for 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide is O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide?
The InChIKey is XQAUWRYIIWTSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O5/c21-14-11-16(20(28)23-4-5-25-6-8-31-9-7-25)18(17(22)12-14)24-19(27)13-2-1-3-15(10-13)26(29)30/h1-3,10-12H,4-9H2,(H,23,28)(H,24,27).
What are the key properties of 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide?
3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide has a molecular weight of 467.31 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 1313978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).