[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C24H27N3O7 — CID 42980896

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)NC(C)c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27N3O7/c1-15-7-9-26(10-8-15)19-5-3-18(11-20(19)27(30)31)24(29)32-13-23(28)25-16(2)17-4-6-21-22(12-17)34-14-33-21/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,25,28)
InChIKeyXFILZUDYXXVFSB-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.59
Rot. Bonds7

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 42980896) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID42980896
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)NC(C)c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27N3O7/c1-15-7-9-26(10-8-15)19-5-3-18(11-20(19)27(30)31)24(29)32-13-23(28)25-16(2)17-4-6-21-22(12-17)34-14-33-21/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,25,28)
InChIKeyXFILZUDYXXVFSB-UHFFFAOYSA-N
XLogP3.59
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.59
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5007783
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483786
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780819
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 42980896) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCN(c2ccc(C(=O)OCC(=O)NC(C)c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is XFILZUDYXXVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-15-7-9-26(10-8-15)19-5-3-18(11-20(19)27(30)31)24(29)32-13-23(28)25-16(2)17-4-6-21-22(12-17)34-14-33-21/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,25,28).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 469.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 42980896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).