[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C22H24N4O7 — CID 24526568

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESNC(=O)CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H24N4O7/c23-20(27)8-9-25(16-4-2-1-3-5-16)21(28)15-33-22(29)18-14-17(26(30)31)6-7-19(18)24-10-12-32-13-11-24/h1-7,14H,8-13,15H2,(H2,23,27)
InChIKeyHYWVBOOFROBFMD-UHFFFAOYSA-N
MW456.46 g/mol
LogP1.50
Rot. Bonds9

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 24526568) has the molecular formula C22H24N4O7 and a molecular weight of 456.46 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID24526568
Molecular FormulaC22H24N4O7
Molecular Weight456.46 g/mol
Exact Mass456.16
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESNC(=O)CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H24N4O7/c23-20(27)8-9-25(16-4-2-1-3-5-16)21(28)15-33-22(29)18-14-17(26(30)31)6-7-19(18)24-10-12-32-13-11-24/h1-7,14H,8-13,15H2,(H2,23,27)
InChIKeyHYWVBOOFROBFMD-UHFFFAOYSA-N
XLogP1.50
TPSA145.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.50
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

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959005
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310596
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959065
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542107
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 24526568) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is NC(=O)CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is HYWVBOOFROBFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7/c23-20(27)8-9-25(16-4-2-1-3-5-16)21(28)15-33-22(29)18-14-17(26(30)31)6-7-19(18)24-10-12-32-13-11-24/h1-7,14H,8-13,15H2,(H2,23,27).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 456.46 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 24526568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).