N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide

C19H20N2O8 — CID 18143591

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H20N2O8/c1-10(11-5-6-13-14(7-11)29-9-28-13)20-19(22)12-8-15(25-2)17(26-3)18(27-4)16(12)21(23)24/h5-8,10H,9H2,1-4H3,(H,20,22)
InChIKeyCSJXLSJBUHFOSZ-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.84
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 18143591) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID18143591
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H20N2O8/c1-10(11-5-6-13-14(7-11)29-9-28-13)20-19(22)12-8-15(25-2)17(26-3)18(27-4)16(12)21(23)24/h5-8,10H,9H2,1-4H3,(H,20,22)
InChIKeyCSJXLSJBUHFOSZ-UHFFFAOYSA-N
XLogP2.84
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.84
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

N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55585807
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 51323720
N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454886
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-hydroxy-4-methylbenzamide
CID 51323702
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide
CID 121132489
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 39966308
2,4,5-trimethoxy-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55714675
N-(2-anilino-2-oxo-1-phenylethyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55779332

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 18143591) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NC(C)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is CSJXLSJBUHFOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8/c1-10(11-5-6-13-14(7-11)29-9-28-13)20-19(22)12-8-15(25-2)17(26-3)18(27-4)16(12)21(23)24/h5-8,10H,9H2,1-4H3,(H,20,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 404.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 18143591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).