2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid

C19H26N2O2 — CID 18670621

IUPAC2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid
SMILESCCC(C(=O)O)=C1C2CN(C)CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O2/c1-3-17(19(22)23)18-15-10-20(2)11-16(18)13-21(12-15)9-14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,22,23)
InChIKeyPHJDQGPVINPRPH-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.47
Rot. Bonds4

About 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid

2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid (PubChem CID 18670621) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid.

Molecular Properties

Compound Name2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid
PubChem CID18670621
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid
SMILESCCC(C(=O)O)=C1C2CN(C)CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O2/c1-3-17(19(22)23)18-15-10-20(2)11-16(18)13-21(12-15)9-14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,22,23)
InChIKeyPHJDQGPVINPRPH-UHFFFAOYSA-N
XLogP2.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
CID 140794849
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
CID 170701764
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
1-benzyl-4-(ethylamino)pyrrolidine-3-carboxylic acid
CID 83851265
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid?
The IUPAC name of 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid (CID 18670621) is 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid.
What is the SMILES notation for 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid?
The canonical SMILES for 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid is CCC(C(=O)O)=C1C2CN(C)CC1CN(Cc1ccccc1)C2.
What is the InChIKey of 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid?
The InChIKey is PHJDQGPVINPRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-3-17(19(22)23)18-15-10-20(2)11-16(18)13-21(12-15)9-14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid?
2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid has a molecular weight of 314.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid is sourced from PubChem (CID 18670621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).