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

C23H27N3O5 — CID 7857953

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C23H27N3O5/c1-17(2)25(19-9-5-3-6-10-19)22(27)16-31-23(28)18-11-12-20(21(15-18)26(29)30)24-13-7-4-8-14-24/h3,5-6,9-12,15,17H,4,7-8,13-14,16H2,1-2H3
InChIKeyACHZCRTWHLEJGW-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.18
Rot. Bonds7

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

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 7857953) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID7857953
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C23H27N3O5/c1-17(2)25(19-9-5-3-6-10-19)22(27)16-31-23(28)18-11-12-20(21(15-18)26(29)30)24-13-7-4-8-14-24/h3,5-6,9-12,15,17H,4,7-8,13-14,16H2,1-2H3
InChIKeyACHZCRTWHLEJGW-UHFFFAOYSA-N
XLogP4.18
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
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-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310596
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9011441
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 7857953) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate is CC(C)N(C(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is ACHZCRTWHLEJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-17(2)25(19-9-5-3-6-10-19)22(27)16-31-23(28)18-11-12-20(21(15-18)26(29)30)24-13-7-4-8-14-24/h3,5-6,9-12,15,17H,4,7-8,13-14,16H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 425.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 7857953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).