4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide

C18H19N3O5 — CID 133385585

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2cccc3c2OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-19-18(22)12-6-7-14(15(10-12)21(23)24)20-11-13-4-2-5-16-17(13)26-9-3-8-25-16/h2,4-7,10,20H,3,8-9,11H2,1H3,(H,19,22)
InChIKeyUJJQNUOSLULYAJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.73
Rot. Bonds5

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide (PubChem CID 133385585) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide
PubChem CID133385585
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2cccc3c2OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-19-18(22)12-6-7-14(15(10-12)21(23)24)20-11-13-4-2-5-16-17(13)26-9-3-8-25-16/h2,4-7,10,20H,3,8-9,11H2,1H3,(H,19,22)
InChIKeyUJJQNUOSLULYAJ-UHFFFAOYSA-N
XLogP2.73
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.73
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-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide
CID 122136614
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-N-methyl-3-nitrobenzamide
CID 133491719
N-methyl-3-nitro-4-[(5-phenyl-1,2-oxazol-3-yl)methylamino]benzamide
CID 133282891
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide
CID 133342155
N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 47982185
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide (CID 133385585) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NCc2cccc3c2OCCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is UJJQNUOSLULYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-19-18(22)12-6-7-14(15(10-12)21(23)24)20-11-13-4-2-5-16-17(13)26-9-3-8-25-16/h2,4-7,10,20H,3,8-9,11H2,1H3,(H,19,22).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 357.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133385585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).