N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide

C19H20N2O8 — CID 121132489

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCC(O)c2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20N2O8/c1-26-16-8-12(13(21(24)25)9-17(16)27-2)19(23)20-6-5-14(22)11-3-4-15-18(7-11)29-10-28-15/h3-4,7-9,14,22H,5-6,10H2,1-2H3,(H,20,23)
InChIKeyPHZJPOKJLXGPKL-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.19
Rot. Bonds8

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

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 121132489) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID121132489
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCC(O)c2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20N2O8/c1-26-16-8-12(13(21(24)25)9-17(16)27-2)19(23)20-6-5-14(22)11-3-4-15-18(7-11)29-10-28-15/h3-4,7-9,14,22H,5-6,10H2,1-2H3,(H,20,23)
InChIKeyPHZJPOKJLXGPKL-UHFFFAOYSA-N
XLogP2.19
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]naphthalene-1-carboxamide
CID 121132420
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide
CID 121132476
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121132648
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
CID 71804376
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 18143591
(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121132458
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide (CID 121132489) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCCC(O)c2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is PHZJPOKJLXGPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8/c1-26-16-8-12(13(21(24)25)9-17(16)27-2)19(23)20-6-5-14(22)11-3-4-15-18(7-11)29-10-28-15/h3-4,7-9,14,22H,5-6,10H2,1-2H3,(H,20,23).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 404.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 121132489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).