4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide

C21H25N3O5 — CID 40864770

IUPAC4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
SMILESCC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O5/c1-3-15(2)29-18-7-4-16(5-8-18)21(25)22-17-6-9-19(20(14-17)24(26)27)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyYABUTXYUAPQNBQ-HNNXBMFYSA-N
MW399.45 g/mol
LogP3.86
Rot. Bonds7

About 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide

4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide (PubChem CID 40864770) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
PubChem CID40864770
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
SMILESCC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O5/c1-3-15(2)29-18-7-4-16(5-8-18)21(25)22-17-6-9-19(20(14-17)24(26)27)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyYABUTXYUAPQNBQ-HNNXBMFYSA-N
XLogP3.86
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.86
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

4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
CID 17127057
methyl 5-[(4-butan-2-yloxybenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 43913710
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 22778648
4-[(2S)-butan-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 40598598
4-butan-2-yloxy-N-(3-fluoro-4-piperidin-1-ylphenyl)benzamide
CID 17091477
3,5-dichloro-4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127080
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide?
The IUPAC name of 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide (CID 40864770) is 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide.
What is the SMILES notation for 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide?
The canonical SMILES for 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide is CC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide?
The InChIKey is YABUTXYUAPQNBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-15(2)29-18-7-4-16(5-8-18)21(25)22-17-6-9-19(20(14-17)24(26)27)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide?
4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide has a molecular weight of 399.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide is sourced from PubChem (CID 40864770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).