ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate

C21H23N3O7 — CID 4909958

IUPACethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1N1CCOCC1
InChIInChI=1S/C21H23N3O7/c1-3-31-21(26)16-13-15(5-6-17(16)23-8-10-30-11-9-23)22-20(25)14-4-7-19(29-2)18(12-14)24(27)28/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,25)
InChIKeyBZRMMBPQTKBWAK-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.87
Rot. Bonds7

About ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate

ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate (PubChem CID 4909958) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Nameethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate
PubChem CID4909958
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Nameethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1N1CCOCC1
InChIInChI=1S/C21H23N3O7/c1-3-31-21(26)16-13-15(5-6-17(16)23-8-10-30-11-9-23)22-20(25)14-4-7-19(29-2)18(12-14)24(27)28/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,25)
InChIKeyBZRMMBPQTKBWAK-UHFFFAOYSA-N
XLogP2.87
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 5-[(3,4-dimethylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4903199
ethyl 5-[(4-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328776
ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate
CID 43914650
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
ethyl 5-[(2-methoxybenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326534
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220890
butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 22778648
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-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate (CID 4909958) is ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate is CCOC(=O)c1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1N1CCOCC1.
What is the InChIKey of ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate?
The InChIKey is BZRMMBPQTKBWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-3-31-21(26)16-13-15(5-6-17(16)23-8-10-30-11-9-23)22-20(25)14-4-7-19(29-2)18(12-14)24(27)28/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,25).
What are the key properties of ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate?
ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate has a molecular weight of 429.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 4909958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).