azepan-2-yl-(4-tert-butylphenyl)methanone

C17H25NO — CID 70558460

IUPACazepan-2-yl-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)C2CCCCCN2)cc1
InChIInChI=1S/C17H25NO/c1-17(2,3)14-10-8-13(9-11-14)16(19)15-7-5-4-6-12-18-15/h8-11,15,18H,4-7,12H2,1-3H3
InChIKeyQUNKSZWMIIHOMI-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.70
Rot. Bonds2

About azepan-2-yl-(4-tert-butylphenyl)methanone

azepan-2-yl-(4-tert-butylphenyl)methanone (PubChem CID 70558460) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is azepan-2-yl-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Nameazepan-2-yl-(4-tert-butylphenyl)methanone
PubChem CID70558460
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Nameazepan-2-yl-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)C2CCCCCN2)cc1
InChIInChI=1S/C17H25NO/c1-17(2,3)14-10-8-13(9-11-14)16(19)15-7-5-4-6-12-18-15/h8-11,15,18H,4-7,12H2,1-3H3
InChIKeyQUNKSZWMIIHOMI-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

phenyl(piperidin-2-yl)methanone
CID 19772085
azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591
(4-bromophenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 42076627
(3,5-dimethylphenyl)-piperidin-2-ylmethanone
CID 82285234
azepan-2-yl-(3-methylphenyl)methanone
CID 84683079
N-[4-(piperidine-2-carbonyl)phenyl]ethanesulfonamide
CID 64868078
N-[(4-tert-butylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119280628
(4-hexylphenyl)-piperidin-2-ylmethanone
CID 82341686
[4-(hydroxymethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methanone
CID 57323043
(4-aminophenyl)-(azetidin-2-yl)methanone
CID 84655583
azepan-2-yl-(2,4-dimethylphenyl)methanone
CID 116582486
(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82049736

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl-(4-tert-butylphenyl)methanone?
The IUPAC name of azepan-2-yl-(4-tert-butylphenyl)methanone (CID 70558460) is azepan-2-yl-(4-tert-butylphenyl)methanone.
What is the SMILES notation for azepan-2-yl-(4-tert-butylphenyl)methanone?
The canonical SMILES for azepan-2-yl-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)C2CCCCCN2)cc1.
What is the InChIKey of azepan-2-yl-(4-tert-butylphenyl)methanone?
The InChIKey is QUNKSZWMIIHOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-17(2,3)14-10-8-13(9-11-14)16(19)15-7-5-4-6-12-18-15/h8-11,15,18H,4-7,12H2,1-3H3.
What are the key properties of azepan-2-yl-(4-tert-butylphenyl)methanone?
azepan-2-yl-(4-tert-butylphenyl)methanone has a molecular weight of 259.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-yl-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 70558460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).