butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate

C22H25N3O6 — CID 22778648

IUPACbutyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25N3O6/c1-2-3-12-31-22(27)16-4-7-18(8-5-16)23-21(26)17-6-9-19(20(15-17)25(28)29)24-10-13-30-14-11-24/h4-9,15H,2-3,10-14H2,1H3,(H,23,26)
InChIKeyQBNMCCKZWQLGQB-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.64
Rot. Bonds8

About butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate

butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate (PubChem CID 22778648) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
PubChem CID22778648
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Namebutyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25N3O6/c1-2-3-12-31-22(27)16-4-7-18(8-5-16)23-21(26)17-6-9-19(20(15-17)25(28)29)24-10-13-30-14-11-24/h4-9,15H,2-3,10-14H2,1H3,(H,23,26)
InChIKeyQBNMCCKZWQLGQB-UHFFFAOYSA-N
XLogP3.64
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 40864770
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118272
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate (CID 22778648) is butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate?
The InChIKey is QBNMCCKZWQLGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-2-3-12-31-22(27)16-4-7-18(8-5-16)23-21(26)17-6-9-19(20(15-17)25(28)29)24-10-13-30-14-11-24/h4-9,15H,2-3,10-14H2,1H3,(H,23,26).
What are the key properties of butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate?
butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate has a molecular weight of 427.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 22778648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).