N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide

C13H19N3O5 — CID 115548904

IUPACN-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)N(C)CC(O)COC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-14-11-6-4-5-10(12(11)16(19)20)13(18)15(2)7-9(17)8-21-3/h4-6,9,14,17H,7-8H2,1-3H3
InChIKeyJETKZKOBWHKUSV-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.72
Rot. Bonds7

About N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide

N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide (PubChem CID 115548904) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
PubChem CID115548904
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC NameN-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)N(C)CC(O)COC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-14-11-6-4-5-10(12(11)16(19)20)13(18)15(2)7-9(17)8-21-3/h4-6,9,14,17H,7-8H2,1-3H3
InChIKeyJETKZKOBWHKUSV-UHFFFAOYSA-N
XLogP0.72
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.72
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

3-hydrazinyl-N-(2-hydroxypropyl)-N-methyl-2-nitrobenzamide
CID 115549585
N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462637
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 104554331
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007
1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
CID 80810177
N-methyl-3-(methylamino)-2-nitro-N-phenylbenzamide
CID 115548256
N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548666
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115549162
N-(2-hydroxy-3-methoxypropyl)-N-methyl-6-(methylamino)pyridine-2-carboxamide
CID 62233791
N-(2-hydroxy-3-methoxypropyl)-2-methoxy-N-methylpyridine-3-carboxamide
CID 54993522

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide (CID 115548904) is N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide is CNc1cccc(C(=O)N(C)CC(O)COC)c1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The InChIKey is JETKZKOBWHKUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-14-11-6-4-5-10(12(11)16(19)20)13(18)15(2)7-9(17)8-21-3/h4-6,9,14,17H,7-8H2,1-3H3.
What are the key properties of N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide has a molecular weight of 297.31 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 115548904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).