[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C22H23N3O7 — CID 46607103

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCOc2ccccc21
InChIInChI=1S/C22H23N3O7/c26-21(23-18-7-10-31-20-4-2-1-3-16(18)20)14-32-22(27)17-13-15(25(28)29)5-6-19(17)24-8-11-30-12-9-24/h1-6,13,18H,7-12,14H2,(H,23,26)
InChIKeyHKJOVHVCPCLYPT-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.23
Rot. Bonds6

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 46607103) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID46607103
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCOc2ccccc21
InChIInChI=1S/C22H23N3O7/c26-21(23-18-7-10-31-20-4-2-1-3-16(18)20)14-32-22(27)17-13-15(25(28)29)5-6-19(17)24-8-11-30-12-9-24/h1-6,13,18H,7-12,14H2,(H,23,26)
InChIKeyHKJOVHVCPCLYPT-UHFFFAOYSA-N
XLogP2.23
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.23
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

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31361844
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[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-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959065
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542140
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 46607103) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is HKJOVHVCPCLYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c26-21(23-18-7-10-31-20-4-2-1-3-16(18)20)14-32-22(27)17-13-15(25(28)29)5-6-19(17)24-8-11-30-12-9-24/h1-6,13,18H,7-12,14H2,(H,23,26).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 441.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 46607103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).