3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide

C16H21Cl2N3O — CID 119927708

IUPAC3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide
SMILESO=C(CCN1CCC2CCC(C1)N2)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H21Cl2N3O/c17-11-1-4-14(18)15(9-11)20-16(22)6-8-21-7-5-12-2-3-13(10-21)19-12/h1,4,9,12-13,19H,2-3,5-8,10H2,(H,20,22)
InChIKeyYEKRRVKRDRGUPF-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.15
Rot. Bonds4

About 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide

3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide (PubChem CID 119927708) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide
PubChem CID119927708
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide
SMILESO=C(CCN1CCC2CCC(C1)N2)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H21Cl2N3O/c17-11-1-4-14(18)15(9-11)20-16(22)6-8-21-7-5-12-2-3-13(10-21)19-12/h1,4,9,12-13,19H,2-3,5-8,10H2,(H,20,22)
InChIKeyYEKRRVKRDRGUPF-UHFFFAOYSA-N
XLogP3.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 78962492
N-(2,5-dichlorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propanamide
CID 63263797
N-(2,5-dichlorophenyl)-3-[3-(methylamino)piperidin-1-yl]propanamide;hydrochloride
CID 119920297
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-phenylpropanamide
CID 81491276
N-(5-chloro-2-methoxyphenyl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetamide
CID 119927614
3-[3-(2-aminoethyl)piperidin-1-yl]-N-(2,5-dichlorophenyl)propanamide;hydrochloride
CID 120728374
N-(2-chlorophenyl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetamide
CID 81491367
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide;hydrochloride
CID 119927376
N-(2,5-dichlorophenyl)-3-[4-(phenylcarbamoylamino)piperidin-1-yl]propanamide
CID 56525983
1-[3-(2,5-dichloroanilino)-3-oxopropyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 56526511
N-(2,5-dichlorophenyl)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanamide
CID 102788769
N-(4-chloro-2-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 109014572

Frequently Asked Questions

What is the IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide?
The IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide (CID 119927708) is 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide.
What is the SMILES notation for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide?
The canonical SMILES for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide is O=C(CCN1CCC2CCC(C1)N2)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide?
The InChIKey is YEKRRVKRDRGUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c17-11-1-4-14(18)15(9-11)20-16(22)6-8-21-7-5-12-2-3-13(10-21)19-12/h1,4,9,12-13,19H,2-3,5-8,10H2,(H,20,22).
What are the key properties of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide?
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide has a molecular weight of 342.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,5-dichlorophenyl)propanamide is sourced from PubChem (CID 119927708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).