2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride

C17H25ClFN3O — CID 119927422

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride
SMILESCc1ccc(CNC(=O)CN2CCC3CCC(C2)N3)cc1F.Cl
InChIInChI=1S/C17H24FN3O.ClH/c1-12-2-3-13(8-16(12)18)9-19-17(22)11-21-7-6-14-4-5-15(10-21)20-14;/h2-3,8,14-15,20H,4-7,9-11H2,1H3,(H,19,22);1H
InChIKeyXDWTYUYBQSKLSY-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.00
Rot. Bonds4

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride

2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride (PubChem CID 119927422) has the molecular formula C17H25ClFN3O and a molecular weight of 341.86 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride
PubChem CID119927422
Molecular FormulaC17H25ClFN3O
Molecular Weight341.86 g/mol
Exact Mass341.17
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride
SMILESCc1ccc(CNC(=O)CN2CCC3CCC(C2)N3)cc1F.Cl
InChIInChI=1S/C17H24FN3O.ClH/c1-12-2-3-13(8-16(12)18)9-19-17(22)11-21-7-6-14-4-5-15(10-21)20-14;/h2-3,8,14-15,20H,4-7,9-11H2,1H3,(H,19,22);1H
InChIKeyXDWTYUYBQSKLSY-UHFFFAOYSA-N
XLogP2.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride with MolForge

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Related Compounds

2-(3,5-dimethylpiperazin-1-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 63871978
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62547586
2-(3-aminopiperidin-1-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 61297426
1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 42542998
2-[3-(1-aminoethyl)piperidin-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride
CID 119925543
N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 55132319
(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954555
N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 41444161
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 134051297
N-[(4-fluoro-3-methylphenyl)methyl]-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63264114
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 36877786

Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride (CID 119927422) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride is Cc1ccc(CNC(=O)CN2CCC3CCC(C2)N3)cc1F.Cl.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride?
The InChIKey is XDWTYUYBQSKLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O.ClH/c1-12-2-3-13(8-16(12)18)9-19-17(22)11-21-7-6-14-4-5-15(10-21)20-14;/h2-3,8,14-15,20H,4-7,9-11H2,1H3,(H,19,22);1H.
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride?
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride has a molecular weight of 341.86 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 119927422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).