[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate

C23H27N3O5 — CID 7857955

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H27N3O5/c1-16(2)17-6-9-19(10-7-17)24-22(27)15-31-23(28)18-8-11-20(21(14-18)26(29)30)25-12-4-3-5-13-25/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,27)
InChIKeyYWZFCTGHFQDFDZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.50
Rot. Bonds7

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 7857955) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID7857955
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H27N3O5/c1-16(2)17-6-9-19(10-7-17)24-22(27)15-31-23(28)18-8-11-20(21(14-18)26(29)30)25-12-4-3-5-13-25/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,27)
InChIKeyYWZFCTGHFQDFDZ-UHFFFAOYSA-N
XLogP4.50
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 3902679
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858041
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 18281474
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857880
[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-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 7857955) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate is CC(C)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is YWZFCTGHFQDFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-16(2)17-6-9-19(10-7-17)24-22(27)15-31-23(28)18-8-11-20(21(14-18)26(29)30)25-12-4-3-5-13-25/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 425.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 7857955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).