(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone

C20H25N3O — CID 171937465

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H25N3O/c1-22-11-10-21-20(22)19(24)16-12-17-8-5-9-18(13-16)23(17)14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-18H,5,8-9,12-14H2,1H3
InChIKeySIHIONNHYDCTRB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.44
Rot. Bonds4

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone (PubChem CID 171937465) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone
PubChem CID171937465
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H25N3O/c1-22-11-10-21-20(22)19(24)16-12-17-8-5-9-18(13-16)23(17)14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-18H,5,8-9,12-14H2,1H3
InChIKeySIHIONNHYDCTRB-UHFFFAOYSA-N
XLogP3.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 171940283
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950606
(1-methylimidazol-2-yl)-[1-(2-phenylethyl)piperidin-3-yl]methanone
CID 171914388
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[4-(1,2-oxazol-5-yl)phenyl]methanone
CID 171948521
9-azabicyclo[3.3.1]nonan-3-yl-(1-methylimidazol-2-yl)methanone
CID 171937463
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 171950687

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone (CID 171937465) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone?
The InChIKey is SIHIONNHYDCTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22-11-10-21-20(22)19(24)16-12-17-8-5-9-18(13-16)23(17)14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-18H,5,8-9,12-14H2,1H3.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone has a molecular weight of 323.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 171937465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).