N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

C20H21N3O6 — CID 55360649

IUPACN-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O6/c1-12(14-6-7-17-18(11-14)29-9-8-28-17)21-19(24)13(2)22-20(25)15-4-3-5-16(10-15)23(26)27/h3-7,10-13H,8-9H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyFVLNRKBDIOSMPV-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.36
Rot. Bonds6

About N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 55360649) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID55360649
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O6/c1-12(14-6-7-17-18(11-14)29-9-8-28-17)21-19(24)13(2)22-20(25)15-4-3-5-16(10-15)23(26)27/h3-7,10-13H,8-9H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyFVLNRKBDIOSMPV-UHFFFAOYSA-N
XLogP2.36
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
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

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 31675916
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 51177620
3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
CID 112766153
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55390938
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164974

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 55360649) is N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is FVLNRKBDIOSMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12(14-6-7-17-18(11-14)29-9-8-28-17)21-19(24)13(2)22-20(25)15-4-3-5-16(10-15)23(26)27/h3-7,10-13H,8-9H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 399.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55360649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).