N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide

C16H22N2O6 — CID 94799727

IUPACN-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
SMILESCCN(C[C@H]1CCOC1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O6/c1-4-17(9-11-5-6-24-10-11)16(19)12-7-14(22-2)15(23-3)8-13(12)18(20)21/h7-8,11H,4-6,9-10H2,1-3H3/t11-/m1/s1
InChIKeyGUYVVWCVWRHICU-LLVKDONJSA-N
MW338.36 g/mol
LogP2.11
Rot. Bonds7

About N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide

N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide (PubChem CID 94799727) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
PubChem CID94799727
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC NameN-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
SMILESCCN(C[C@H]1CCOC1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O6/c1-4-17(9-11-5-6-24-10-11)16(19)12-7-14(22-2)15(23-3)8-13(12)18(20)21/h7-8,11H,4-6,9-10H2,1-3H3/t11-/m1/s1
InChIKeyGUYVVWCVWRHICU-LLVKDONJSA-N
XLogP2.11
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
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

5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61313828
3-amino-N-ethyl-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 61115387
2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94806475
N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94797422
2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide
CID 64868737
N-ethyl-7-nitro-N-[[(3R)-oxolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94836383
N-cyclopentyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 134060927
N-ethyl-6-nitro-2-oxo-N-[[(3R)-oxolan-3-yl]methyl]-1H-quinoline-4-carboxamide
CID 95619761
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
N-cyclohexyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 24632569
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
4-(2-amino-2-oxoethoxy)-3-chloro-N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 52511585

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The IUPAC name of N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide (CID 94799727) is N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide.
What is the SMILES notation for N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The canonical SMILES for N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide is CCN(C[C@H]1CCOC1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The InChIKey is GUYVVWCVWRHICU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-4-17(9-11-5-6-24-10-11)16(19)12-7-14(22-2)15(23-3)8-13(12)18(20)21/h7-8,11H,4-6,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide has a molecular weight of 338.36 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide is sourced from PubChem (CID 94799727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).