N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

C24H30ClN3O2 — CID 119638842

IUPACN-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)N2CCC3CCC(C2)N3)c2ccccc2)cc1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-17-7-9-19(10-8-17)24(29)26-22(18-5-3-2-4-6-18)15-23(28)27-14-13-20-11-12-21(16-27)25-20;/h2-10,20-22,25H,11-16H2,1H3,(H,26,29);1H
InChIKeyRKTIQGMZNHNMHQ-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.63
Rot. Bonds5

About N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (PubChem CID 119638842) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
PubChem CID119638842
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)N2CCC3CCC(C2)N3)c2ccccc2)cc1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-17-7-9-19(10-8-17)24(29)26-22(18-5-3-2-4-6-18)15-23(28)27-14-13-20-11-12-21(16-27)25-20;/h2-10,20-22,25H,11-16H2,1H3,(H,26,29);1H
InChIKeyRKTIQGMZNHNMHQ-UHFFFAOYSA-N
XLogP3.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride with MolForge

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Related Compounds

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N-[3-[3-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
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N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119635457
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CID 119635458
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide
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N-[3-(2-methylmorpholin-4-yl)-3-oxo-1-phenylpropyl]benzamide
CID 51293034
N-[3-(4-ethylpiperazin-1-yl)-3-oxo-1-phenylpropyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (CID 119638842) is N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NC(CC(=O)N2CCC3CCC(C2)N3)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The InChIKey is RKTIQGMZNHNMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.ClH/c1-17-7-9-19(10-8-17)24(29)26-22(18-5-3-2-4-6-18)15-23(28)27-14-13-20-11-12-21(16-27)25-20;/h2-10,20-22,25H,11-16H2,1H3,(H,26,29);1H.
What are the key properties of N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 119638842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).