N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

C22H25ClN4O4 — CID 2977331

IUPACN-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25ClN4O4/c23-18-15-17(5-7-19(18)25-8-2-1-3-9-25)24-22(28)16-4-6-20(21(14-16)27(29)30)26-10-12-31-13-11-26/h4-7,14-15H,1-3,8-13H2,(H,24,28)
InChIKeySYYGCUIJYTVYGN-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.33
Rot. Bonds5

About N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 2977331) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID2977331
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25ClN4O4/c23-18-15-17(5-7-19(18)25-8-2-1-3-9-25)24-22(28)16-4-6-20(21(14-16)27(29)30)26-10-12-31-13-11-26/h4-7,14-15H,1-3,8-13H2,(H,24,28)
InChIKeySYYGCUIJYTVYGN-UHFFFAOYSA-N
XLogP4.33
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclohexyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2960102
N-[2-(4-morpholinyl)phenyl]-4-nitrobenzamide
CID 887220
(4-(3-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 26365758
3,4-diamino-N-[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]benzamide
CID 11751391
N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-4-nitrobenzamide
CID 1254434
N-(2,4-di-4-morpholinylphenyl)-4-nitrobenzamide
CID 1293489
N-(3-chlorophenyl)-4-{[3-(4-morpholinyl)propyl]amino}-3-nitrobenzamide
CID 2895237
N-(3-chloro-4-methylphenyl)-3-nitro-4-[(tetrahydro-2-furanylmethyl)amino]benzamide
CID 2900569
N-(3-chloro-4-methylphenyl)-4-{[3-(4-morpholinyl)propyl]amino}-3-nitrobenzamide
CID 2901050
4-[(2-aminoethyl)amino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 2902009
N-(3-chlorophenyl)-3-nitro-4-[(tetrahydro-2-furanylmethyl)amino]benzamide
CID 2945533
N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2946238

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (CID 2977331) is N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is SYYGCUIJYTVYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c23-18-15-17(5-7-19(18)25-8-2-1-3-9-25)24-22(28)16-4-6-20(21(14-16)27(29)30)26-10-12-31-13-11-26/h4-7,14-15H,1-3,8-13H2,(H,24,28).
What are the key properties of N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 444.92 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 2977331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).