[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate

C19H21N3O5 — CID 7684734

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C19H21N3O5/c1-13(18(23)21(4)14-8-6-5-7-9-14)27-19(24)16-12-15(22(25)26)10-11-17(16)20(2)3/h5-13H,1-4H3/t13-/m1/s1
InChIKeyORUNEHINCADOBG-CYBMUJFWSA-N
MW371.39 g/mol
LogP2.87
Rot. Bonds6

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684734) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684734
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C19H21N3O5/c1-13(18(23)21(4)14-8-6-5-7-9-14)27-19(24)16-12-15(22(25)26)10-11-17(16)20(2)3/h5-13H,1-4H3/t13-/m1/s1
InChIKeyORUNEHINCADOBG-CYBMUJFWSA-N
XLogP2.87
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990173
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 41334892
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684711
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100385
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2530771
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598
2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 29248727

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684734) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is ORUNEHINCADOBG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13(18(23)21(4)14-8-6-5-7-9-14)27-19(24)16-12-15(22(25)26)10-11-17(16)20(2)3/h5-13H,1-4H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).