[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C19H18ClN3O6 — CID 16542140

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O6/c20-13-2-1-3-14(10-13)21-18(24)12-29-19(25)16-11-15(23(26)27)4-5-17(16)22-6-8-28-9-7-22/h1-5,10-11H,6-9,12H2,(H,21,24)
InChIKeyMTPVDLXVQJKYTJ-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.88
Rot. Bonds6

About [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16542140) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16542140
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O6/c20-13-2-1-3-14(10-13)21-18(24)12-29-19(25)16-11-15(23(26)27)4-5-17(16)22-6-8-28-9-7-22/h1-5,10-11H,6-9,12H2,(H,21,24)
InChIKeyMTPVDLXVQJKYTJ-UHFFFAOYSA-N
XLogP2.88
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.88
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-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 18075404
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181213
[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-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321134
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837357

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16542140) is [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is MTPVDLXVQJKYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c20-13-2-1-3-14(10-13)21-18(24)12-29-19(25)16-11-15(23(26)27)4-5-17(16)22-6-8-28-9-7-22/h1-5,10-11H,6-9,12H2,(H,21,24).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 419.82 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16542140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).