[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate

C20H20N4O6 — CID 7501079

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H20N4O6/c1-13(19(25)23-15-5-3-14(12-21)4-6-15)30-20(26)17-11-16(24(27)28)7-8-18(17)22-9-10-29-2/h3-8,11,13,22H,9-10H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyDOLZKHFWZRIFLF-ZDUSSCGKSA-N
MW412.40 g/mol
LogP2.71
Rot. Bonds9

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 7501079) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID7501079
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H20N4O6/c1-13(19(25)23-15-5-3-14(12-21)4-6-15)30-20(26)17-11-16(24(27)28)7-8-18(17)22-9-10-29-2/h3-8,11,13,22H,9-10H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyDOLZKHFWZRIFLF-ZDUSSCGKSA-N
XLogP2.71
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603816
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752059
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 40834876
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785882
(2R)-2-(4-cyanophenoxy)-N-(4-nitrophenyl)propanamide
CID 7832898

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 7501079) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is DOLZKHFWZRIFLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-13(19(25)23-15-5-3-14(12-21)4-6-15)30-20(26)17-11-16(24(27)28)7-8-18(17)22-9-10-29-2/h3-8,11,13,22H,9-10H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 412.40 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7501079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).