[2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C20H21N3O6 — CID 7404239

IUPAC[2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccccc1
InChIInChI=1S/C20H21N3O6/c24-19(21-13-15-4-2-1-3-5-15)14-29-20(25)17-12-16(23(26)27)6-7-18(17)22-8-10-28-11-9-22/h1-7,12H,8-11,13-14H2,(H,21,24)
InChIKeyQBELJQUNBRWBKY-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.90
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7404239) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7404239
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccccc1
InChIInChI=1S/C20H21N3O6/c24-19(21-13-15-4-2-1-3-5-15)14-29-20(25)17-12-16(23(26)27)6-7-18(17)22-8-10-28-11-9-22/h1-7,12H,8-11,13-14H2,(H,21,24)
InChIKeyQBELJQUNBRWBKY-UHFFFAOYSA-N
XLogP1.90
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 7404239) is [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is QBELJQUNBRWBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-19(21-13-15-4-2-1-3-5-15)14-29-20(25)17-12-16(23(26)27)6-7-18(17)22-8-10-28-11-9-22/h1-7,12H,8-11,13-14H2,(H,21,24).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 399.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7404239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).