N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

C21H25N3O4 — CID 4812370

IUPACN-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESCCC(C)c1ccccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-3-15(2)17-6-4-5-7-18(17)22-21(25)16-8-9-19(20(14-16)24(26)27)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)
InChIKeySMDHPAOQNKPGAK-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.20
Rot. Bonds6

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

N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 4812370) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID4812370
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESCCC(C)c1ccccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-3-15(2)17-6-4-5-7-18(17)22-21(25)16-8-9-19(20(14-16)24(26)27)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)
InChIKeySMDHPAOQNKPGAK-UHFFFAOYSA-N
XLogP4.20
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379257
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17103451
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
CID 100650393
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17177066
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 17091853

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (CID 4812370) is N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is CCC(C)c1ccccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is SMDHPAOQNKPGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-15(2)17-6-4-5-7-18(17)22-21(25)16-8-9-19(20(14-16)24(26)27)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25).
What are the key properties of N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 383.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 4812370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).