[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

C23H24N4O5 — CID 41093870

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H24N4O5/c1-15-9-16(2)13-26(12-15)20-8-7-17(10-21(20)27(30)31)23(29)32-14-22(28)25-19-6-4-3-5-18(19)11-24/h3-8,10,15-16H,9,12-14H2,1-2H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyFNIWRMKYTDOWGE-HOTGVXAUSA-N
MW436.47 g/mol
LogP3.74
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 41093870) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID41093870
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H24N4O5/c1-15-9-16(2)13-26(12-15)20-8-7-17(10-21(20)27(30)31)23(29)32-14-22(28)25-19-6-4-3-5-18(19)11-24/h3-8,10,15-16H,9,12-14H2,1-2H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyFNIWRMKYTDOWGE-HOTGVXAUSA-N
XLogP3.74
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate with MolForge

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 42524149
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23768505
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23907963
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4638659
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 135427177
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 135874226
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379257

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (CID 41093870) is [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is FNIWRMKYTDOWGE-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-15-9-16(2)13-26(12-15)20-8-7-17(10-21(20)27(30)31)23(29)32-14-22(28)25-19-6-4-3-5-18(19)11-24/h3-8,10,15-16H,9,12-14H2,1-2H3,(H,25,28)/t15-,16-/m0/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 436.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 41093870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).