1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride

C15H23ClN4O3 — CID 119467944

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
SMILESCN(CC(=O)N1CCCCC1CN)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-17(13-7-2-3-8-14(13)19(21)22)11-15(20)18-9-5-4-6-12(18)10-16;/h2-3,7-8,12H,4-6,9-11,16H2,1H3;1H
InChIKeyDETFEOKPHISBEW-UHFFFAOYSA-N
MW342.83 g/mol
LogP1.79
Rot. Bonds5

About 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride (PubChem CID 119467944) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
PubChem CID119467944
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
SMILESCN(CC(=O)N1CCCCC1CN)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-17(13-7-2-3-8-14(13)19(21)22)11-15(20)18-9-5-4-6-12(18)10-16;/h2-3,7-8,12H,4-6,9-11,16H2,1H3;1H
InChIKeyDETFEOKPHISBEW-UHFFFAOYSA-N
XLogP1.79
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 51.79
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'}

Analyze 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119632762
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119637181
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 63659673
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118063
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60743184
1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168487
N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 111477726

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride (CID 119467944) is 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride is CN(CC(=O)N1CCCCC1CN)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The InChIKey is DETFEOKPHISBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.ClH/c1-17(13-7-2-3-8-14(13)19(21)22)11-15(20)18-9-5-4-6-12(18)10-16;/h2-3,7-8,12H,4-6,9-11,16H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride is sourced from PubChem (CID 119467944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).