N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

C21H23ClN4O5 — CID 2982114

IUPACN-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(Nc1cccc(Cl)c1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H23ClN4O5/c22-17-2-1-3-18(20(17)25-8-12-31-13-9-25)23-21(27)16-14-15(26(28)29)4-5-19(16)24-6-10-30-11-7-24/h1-5,14H,6-13H2,(H,23,27)
InChIKeyFNQGKSXJRKIMRA-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.17
Rot. Bonds5

About N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 2982114) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID2982114
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC NameN-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(Nc1cccc(Cl)c1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H23ClN4O5/c22-17-2-1-3-18(20(17)25-8-12-31-13-9-25)23-21(27)16-14-15(26(28)29)4-5-19(16)24-6-10-30-11-7-24/h1-5,14H,6-13H2,(H,23,27)
InChIKeyFNQGKSXJRKIMRA-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-(2-morpholin-4-ylphenyl)-2-nitrobenzamide
CID 887264
N-{[5-chloro-2-(morpholin-4-yl)phenyl]carbamothioyl}-2-nitrobenzamide
CID 1254620
3,5-dichloro-N-[2-(4-morpholinyl)ethyl]-2-[(3-nitrobenzoyl)amino]benzamide
CID 1313978
N-(3-chlorophenyl)-4-{[3-(4-morpholinyl)propyl]amino}-3-nitrobenzamide
CID 2895237
N-(3-chloro-4-methylphenyl)-4-{[3-(4-morpholinyl)propyl]amino}-3-nitrobenzamide
CID 2901050
2-({[4-(3-chlorophenyl)-1-piperazinyl]acetyl}amino)-N-(2-fluorophenyl)-5-nitrobenzamide
CID 2944497
N-[3-chloro-2-(1-piperidinyl)phenyl]-4-(4-morpholinyl)-3-nitrobenzamide
CID 2972706
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2973330
N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2977331

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (CID 2982114) is N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is FNQGKSXJRKIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c22-17-2-1-3-18(20(17)25-8-12-31-13-9-25)23-21(27)16-14-15(26(28)29)4-5-19(16)24-6-10-30-11-7-24/h1-5,14H,6-13H2,(H,23,27).
What are the key properties of N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-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 N-(3-chloro-2-morpholin-4-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 2982114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).