2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

C14H23N3O — CID 116678343

IUPAC2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(C(=O)N1CCC2CCC(C1)N2C)=C1CNC1
InChIInChI=1S/C14H23N3O/c1-10(11-7-15-8-11)14(18)17-6-5-12-3-4-13(9-17)16(12)2/h12-13,15H,3-9H2,1-2H3
InChIKeyROKFBSOOIDRHCH-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.60
Rot. Bonds1

About 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 116678343) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID116678343
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(C(=O)N1CCC2CCC(C1)N2C)=C1CNC1
InChIInChI=1S/C14H23N3O/c1-10(11-7-15-8-11)14(18)17-6-5-12-3-4-13(9-17)16(12)2/h12-13,15H,3-9H2,1-2H3
InChIKeyROKFBSOOIDRHCH-UHFFFAOYSA-N
XLogP0.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.60
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

2-(azetidin-3-ylidene)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 116674208
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
CID 131002516
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one
CID 116679094
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 116678369
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112
N-[1-[2-(azetidin-3-ylidene)propanoyl]piperidin-3-yl]methanesulfonamide
CID 116676438
1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanone
CID 70326972
2-(azetidin-3-ylidene)-1-(2,2,6,6-tetramethylmorpholin-4-yl)propan-1-one
CID 102743777
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(4-methylpyrrolidin-3-yl)methanone
CID 79170250

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 116678343) is 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is CC(C(=O)N1CCC2CCC(C1)N2C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is ROKFBSOOIDRHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(11-7-15-8-11)14(18)17-6-5-12-3-4-13(9-17)16(12)2/h12-13,15H,3-9H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 249.36 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 116678343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).