1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride

C16H23ClN4O3 — CID 119637181

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
SMILESCN(CC(=O)N1CCC2CCC(C1)N2)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H22N4O3.ClH/c1-18(14-4-2-3-5-15(14)20(22)23)11-16(21)19-9-8-12-6-7-13(10-19)17-12;/h2-5,12-13,17H,6-11H2,1H3;1H
InChIKeyXHOHLZYIPIADGY-UHFFFAOYSA-N
MW354.84 g/mol
LogP1.81
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride (PubChem CID 119637181) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
PubChem CID119637181
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
SMILESCN(CC(=O)N1CCC2CCC(C1)N2)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H22N4O3.ClH/c1-18(14-4-2-3-5-15(14)20(22)23)11-16(21)19-9-8-12-6-7-13(10-19)17-12;/h2-5,12-13,17H,6-11H2,1H3;1H
InChIKeyXHOHLZYIPIADGY-UHFFFAOYSA-N
XLogP1.81
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118063
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119632762
1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168487
1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119467944
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide;hydrochloride
CID 119636972
N-methyl-2-(N-methyl-2-nitroanilino)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 71994872
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride (CID 119637181) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride is CN(CC(=O)N1CCC2CCC(C1)N2)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The InChIKey is XHOHLZYIPIADGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.ClH/c1-18(14-4-2-3-5-15(14)20(22)23)11-16(21)19-9-8-12-6-7-13(10-19)17-12;/h2-5,12-13,17H,6-11H2,1H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride has a molecular weight of 354.84 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride is sourced from PubChem (CID 119637181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).