[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate

C19H18N4O5 — CID 7684711

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H18N4O5/c1-12(18(24)21-14-6-4-5-13(9-14)11-20)28-19(25)16-10-15(23(26)27)7-8-17(16)22(2)3/h4-10,12H,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyQAXXXXCMPMZELN-GFCCVEGCSA-N
MW382.38 g/mol
LogP2.72
Rot. Bonds6

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684711) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684711
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H18N4O5/c1-12(18(24)21-14-6-4-5-13(9-14)11-20)28-19(25)16-10-15(23(26)27)7-8-17(16)22(2)3/h4-10,12H,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyQAXXXXCMPMZELN-GFCCVEGCSA-N
XLogP2.72
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.72
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

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583024
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46789981
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
(2R)-N-(3-cyanophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931796
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361792
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262293
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442201
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684711) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is QAXXXXCMPMZELN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-12(18(24)21-14-6-4-5-13(9-14)11-20)28-19(25)16-10-15(23(26)27)7-8-17(16)22(2)3/h4-10,12H,1-3H3,(H,21,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 382.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).