N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide

C15H22N3O4+ — CID 6947735

IUPACN-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide
SMILESCC[NH+]1CCC[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2OC)C1
InChIInChI=1S/C15H21N3O4/c1-3-17-8-4-5-11(10-17)16-15(19)13-9-12(18(20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,16,19)/p+1/t11-/m1/s1
InChIKeyBQVYUQIDNMOXRH-LLVKDONJSA-O
MW308.36 g/mol
LogP0.40
Rot. Bonds5

About N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide

N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide (PubChem CID 6947735) has the molecular formula C15H22N3O4+ and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide
PubChem CID6947735
Molecular FormulaC15H22N3O4+
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC NameN-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide
SMILESCC[NH+]1CCC[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2OC)C1
InChIInChI=1S/C15H21N3O4/c1-3-17-8-4-5-11(10-17)16-15(19)13-9-12(18(20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,16,19)/p+1/t11-/m1/s1
InChIKeyBQVYUQIDNMOXRH-LLVKDONJSA-O
XLogP0.40
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
N-(3,3-dimethylcyclopentyl)-2-methoxy-5-nitrobenzamide
CID 115880925
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344
2-butoxy-N-cyclohexyl-5-nitrobenzamide
CID 139678176
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
2-methoxy-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537862
N-(2-amino-1-cyclohexylethyl)-2-methoxy-5-nitrobenzamide;hydrochloride
CID 119591922
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
N-cyclobutyl-2-(ethylamino)-5-nitrobenzamide
CID 62414267
2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide
CID 9473476
N-[1-(hydroxymethyl)cyclopentyl]-2-methoxy-5-nitrobenzamide
CID 62518781

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide (CID 6947735) is N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide is CC[NH+]1CCC[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2OC)C1.
What is the InChIKey of N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide?
The InChIKey is BQVYUQIDNMOXRH-LLVKDONJSA-O. The full InChI is InChI=1S/C15H21N3O4/c1-3-17-8-4-5-11(10-17)16-15(19)13-9-12(18(20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,16,19)/p+1/t11-/m1/s1.
What are the key properties of N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide?
N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide has a molecular weight of 308.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 6947735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).