1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

C17H23ClN2O — CID 79164094

IUPAC1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCN1C2CCC1CN(CCC(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H23ClN2O/c1-19-15-6-7-16(19)12-20(10-8-15)11-9-17(21)13-2-4-14(18)5-3-13/h2-5,15-16H,6-12H2,1H3
InChIKeyQKPHZFNOMGBIHY-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.08
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 79164094) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID79164094
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCN1C2CCC1CN(CCC(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H23ClN2O/c1-19-15-6-7-16(19)12-20(10-8-15)11-9-17(21)13-2-4-14(18)5-3-13/h2-5,15-16H,6-12H2,1H3
InChIKeyQKPHZFNOMGBIHY-UHFFFAOYSA-N
XLogP3.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzohydrazide
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1-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
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CID 19905279
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 112628840
1-(4-chlorophenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62617497
1-phenyl-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
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1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 113418799
3-(2-benzylmorpholin-4-yl)-1-(4-chlorophenyl)propan-1-one
CID 155967429
2-[3-(4-fluorophenyl)-3-oxopropyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 79164094) is 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is CN1C2CCC1CN(CCC(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is QKPHZFNOMGBIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-19-15-6-7-16(19)12-20(10-8-15)11-9-17(21)13-2-4-14(18)5-3-13/h2-5,15-16H,6-12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 306.84 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 79164094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).