N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride

C23H28ClN3O2 — CID 119635457

IUPACN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
SMILESCl.O=C(NC(Cc1ccccc1)C(=O)N1CCC2CCC(C1)N2)c1ccccc1
InChIInChI=1S/C23H27N3O2.ClH/c27-22(18-9-5-2-6-10-18)25-21(15-17-7-3-1-4-8-17)23(28)26-14-13-19-11-12-20(16-26)24-19;/h1-10,19-21,24H,11-16H2,(H,25,27);1H
InChIKeyAFWXUTZARGHAPG-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.80
Rot. Bonds5

About N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride

N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride (PubChem CID 119635457) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
PubChem CID119635457
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC NameN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
SMILESCl.O=C(NC(Cc1ccccc1)C(=O)N1CCC2CCC(C1)N2)c1ccccc1
InChIInChI=1S/C23H27N3O2.ClH/c27-22(18-9-5-2-6-10-18)25-21(15-17-7-3-1-4-8-17)23(28)26-14-13-19-11-12-20(16-26)24-19;/h1-10,19-21,24H,11-16H2,(H,25,27);1H
InChIKeyAFWXUTZARGHAPG-UHFFFAOYSA-N
XLogP2.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119635458
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride
CID 119635385
N-[1-(3-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119576791
N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
N-[1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 166217047
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119488269
N-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 51730216
4-chloro-N-[1-(3-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119578681
N-[1-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46540029
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119638842
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
CID 119637387
N-[1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]furan-2-carboxamide
CID 55550533

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride?
The IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride (CID 119635457) is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride?
The canonical SMILES for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride is Cl.O=C(NC(Cc1ccccc1)C(=O)N1CCC2CCC(C1)N2)c1ccccc1.
What is the InChIKey of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride?
The InChIKey is AFWXUTZARGHAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.ClH/c27-22(18-9-5-2-6-10-18)25-21(15-17-7-3-1-4-8-17)23(28)26-14-13-19-11-12-20(16-26)24-19;/h1-10,19-21,24H,11-16H2,(H,25,27);1H.
What are the key properties of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride?
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119635457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).