[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C23H25N3O7 — CID 5007783

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H25N3O7/c1-15-6-8-25(9-7-15)18-4-2-16(12-19(18)26(29)30)23(28)33-14-22(27)24-17-3-5-20-21(13-17)32-11-10-31-20/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,27)
InChIKeyRNKAZJUTFPMHQU-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.40
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 5007783) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID5007783
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H25N3O7/c1-15-6-8-25(9-7-15)18-4-2-16(12-19(18)26(29)30)23(28)33-14-22(27)24-17-3-5-20-21(13-17)32-11-10-31-20/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,27)
InChIKeyRNKAZJUTFPMHQU-UHFFFAOYSA-N
XLogP3.40
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5239138
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42980896
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378426
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 24518313
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407742
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622390
[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858041
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 5007783) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is RNKAZJUTFPMHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-15-6-8-25(9-7-15)18-4-2-16(12-19(18)26(29)30)23(28)33-14-22(27)24-17-3-5-20-21(13-17)32-11-10-31-20/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,27).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 455.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 5007783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).