2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride

C15H21Cl4N3O — CID 119925971

IUPAC2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride
SMILESCC1CCCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1CN.Cl
InChIInChI=1S/C15H20Cl3N3O.ClH/c1-9-3-2-4-21(14(9)7-19)8-15(22)20-13-6-11(17)10(16)5-12(13)18;/h5-6,9,14H,2-4,7-8,19H2,1H3,(H,20,22);1H
InChIKeyXLLVCXBXOAIIDP-UHFFFAOYSA-N
MW401.17 g/mol
LogP4.07
Rot. Bonds4

About 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride

2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride (PubChem CID 119925971) has the molecular formula C15H21Cl4N3O and a molecular weight of 401.17 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride
PubChem CID119925971
Molecular FormulaC15H21Cl4N3O
Molecular Weight401.17 g/mol
Exact Mass399.04
IUPAC Name2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride
SMILESCC1CCCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1CN.Cl
InChIInChI=1S/C15H20Cl3N3O.ClH/c1-9-3-2-4-21(14(9)7-19)8-15(22)20-13-6-11(17)10(16)5-12(13)18;/h5-6,9,14H,2-4,7-8,19H2,1H3,(H,20,22);1H
InChIKeyXLLVCXBXOAIIDP-UHFFFAOYSA-N
XLogP4.07
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 119925950
N-(4-amino-2-chlorophenyl)-2-(2-methylpyrrolidin-1-yl)acetamide
CID 54882152
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide;hydrochloride
CID 119925997
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride
CID 119905192
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 17276248
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 81493975
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 119925484
N-(4-bromo-2-chlorophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102788356
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 119920610
2-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 102784771
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 119926119
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide
CID 119926046

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride (CID 119925971) is 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride is CC1CCCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1CN.Cl.
What is the InChIKey of 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride?
The InChIKey is XLLVCXBXOAIIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl3N3O.ClH/c1-9-3-2-4-21(14(9)7-19)8-15(22)20-13-6-11(17)10(16)5-12(13)18;/h5-6,9,14H,2-4,7-8,19H2,1H3,(H,20,22);1H.
What are the key properties of 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride?
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride has a molecular weight of 401.17 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 119925971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).