5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one

C21H27NO — CID 59229826

IUPAC5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
SMILESO=C(CCCCN1CCCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C21H27NO/c23-21(11-5-8-16-22-14-6-1-2-7-15-22)20-13-12-18-9-3-4-10-19(18)17-20/h3-4,9-10,12-13,17H,1-2,5-8,11,14-16H2
InChIKeyMFZMBWWBCGCAJU-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.07
Rot. Bonds6

About 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one

5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one (PubChem CID 59229826) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one.

Molecular Properties

Compound Name5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
PubChem CID59229826
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
SMILESO=C(CCCCN1CCCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C21H27NO/c23-21(11-5-8-16-22-14-6-1-2-7-15-22)20-13-12-18-9-3-4-10-19(18)17-20/h3-4,9-10,12-13,17H,1-2,5-8,11,14-16H2
InChIKeyMFZMBWWBCGCAJU-UHFFFAOYSA-N
XLogP5.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 58514088
5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one?
The IUPAC name of 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one (CID 59229826) is 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one.
What is the SMILES notation for 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one?
The canonical SMILES for 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one is O=C(CCCCN1CCCCCC1)c1ccc2ccccc2c1.
What is the InChIKey of 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one?
The InChIKey is MFZMBWWBCGCAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c23-21(11-5-8-16-22-14-6-1-2-7-15-22)20-13-12-18-9-3-4-10-19(18)17-20/h3-4,9-10,12-13,17H,1-2,5-8,11,14-16H2.
What are the key properties of 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one?
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one has a molecular weight of 309.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one is sourced from PubChem (CID 59229826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).