[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C20H19Cl2N3O6 — CID 16542101

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O6/c21-14-2-1-13(17(22)9-14)11-23-19(26)12-31-20(27)16-10-15(25(28)29)3-4-18(16)24-5-7-30-8-6-24/h1-4,9-10H,5-8,11-12H2,(H,23,26)
InChIKeyGBNQXBMYVNIOPH-UHFFFAOYSA-N
MW468.29 g/mol
LogP3.21
Rot. Bonds7

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16542101) has the molecular formula C20H19Cl2N3O6 and a molecular weight of 468.29 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16542101
Molecular FormulaC20H19Cl2N3O6
Molecular Weight468.29 g/mol
Exact Mass467.07
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O6/c21-14-2-1-13(17(22)9-14)11-23-19(26)12-31-20(27)16-10-15(25(28)29)3-4-18(16)24-5-7-30-8-6-24/h1-4,9-10H,5-8,11-12H2,(H,23,26)
InChIKeyGBNQXBMYVNIOPH-UHFFFAOYSA-N
XLogP3.21
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 53.21
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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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2489658
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3524175
5-Nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 5172057
(2-Chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404207
[2-(Benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404239
[2-(Cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404267
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404270
[(1-Cyanocyclohexyl)carbamoyl]methyl 2-(morpholin-4-yl)-5-nitrobenzoate
CID 9111282
[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9205433
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 16309139
[2-(3-Fluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542089

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16542101) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is GBNQXBMYVNIOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O6/c21-14-2-1-13(17(22)9-14)11-23-19(26)12-31-20(27)16-10-15(25(28)29)3-4-18(16)24-5-7-30-8-6-24/h1-4,9-10H,5-8,11-12H2,(H,23,26).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 468.29 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16542101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).