(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone

C24H29NO — CID 171944441

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H29NO/c1-17-11-12-23(18(2)13-17)24(26)20-14-21-9-6-10-22(15-20)25(21)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,20-22H,6,9-10,14-16H2,1-2H3
InChIKeyYFNPMHWEKGQMGE-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.32
Rot. Bonds4

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone (PubChem CID 171944441) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
PubChem CID171944441
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H29NO/c1-17-11-12-23(18(2)13-17)24(26)20-14-21-9-6-10-22(15-20)25(21)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,20-22H,6,9-10,14-16H2,1-2H3
InChIKeyYFNPMHWEKGQMGE-UHFFFAOYSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
1-benzofuran-3-yl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945822
cyclobutyl-(2,4-dimethylphenyl)methanone
CID 24724130
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2,3-dimethylphenyl)methanone
CID 171944547

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone (CID 171944441) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)c(C)c1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone?
The InChIKey is YFNPMHWEKGQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO/c1-17-11-12-23(18(2)13-17)24(26)20-14-21-9-6-10-22(15-20)25(21)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,20-22H,6,9-10,14-16H2,1-2H3.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone has a molecular weight of 347.50 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 171944441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).