N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide

C13H18N2O6 — CID 3347194

IUPACN-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(C)CC(OC)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6/c1-14(8-12(20-3)21-4)13(16)9-5-6-11(19-2)10(7-9)15(17)18/h5-7,12H,8H2,1-4H3
InChIKeyOVHQFDKDRTUWKP-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.29
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide

N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide (PubChem CID 3347194) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
PubChem CID3347194
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC NameN-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(C)CC(OC)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6/c1-14(8-12(20-3)21-4)13(16)9-5-6-11(19-2)10(7-9)15(17)18/h5-7,12H,8H2,1-4H3
InChIKeyOVHQFDKDRTUWKP-UHFFFAOYSA-N
XLogP1.29
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-3,4-dimethoxy-N-methylbenzamide
CID 3340367
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 3422148
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7318104
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454862
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511043
N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide
CID 61039539
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8874715
4-methoxy-N-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 7677342

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide (CID 3347194) is N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide is COc1ccc(C(=O)N(C)CC(OC)OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide?
The InChIKey is OVHQFDKDRTUWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-14(8-12(20-3)21-4)13(16)9-5-6-11(19-2)10(7-9)15(17)18/h5-7,12H,8H2,1-4H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide?
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide has a molecular weight of 298.30 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 3347194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).