[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H27N3O6 — CID 9114387

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCCC1=CCCCC1
InChIInChI=1S/C21H27N3O6/c25-20(22-9-8-16-4-2-1-3-5-16)15-30-21(26)18-14-17(24(27)28)6-7-19(18)23-10-12-29-13-11-23/h4,6-7,14H,1-3,5,8-13,15H2,(H,22,25)
InChIKeyFAUACDLBBAOIIJ-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.59
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 9114387) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID9114387
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCCC1=CCCCC1
InChIInChI=1S/C21H27N3O6/c25-20(22-9-8-16-4-2-1-3-5-16)15-30-21(26)18-14-17(24(27)28)6-7-19(18)23-10-12-29-13-11-23/h4,6-7,14H,1-3,5,8-13,15H2,(H,22,25)
InChIKeyFAUACDLBBAOIIJ-UHFFFAOYSA-N
XLogP2.59
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.59
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': 'isolated_alkene', '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

[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 27343158
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321198
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927
[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 9114387) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is FAUACDLBBAOIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c25-20(22-9-8-16-4-2-1-3-5-16)15-30-21(26)18-14-17(24(27)28)6-7-19(18)23-10-12-29-13-11-23/h4,6-7,14H,1-3,5,8-13,15H2,(H,22,25).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 417.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 9114387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).