2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone

C16H24N2O2 — CID 95234107

IUPAC2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
SMILESCC(C)OCC(=O)N1CCCCC[C@H]1c1ccncc1
InChIInChI=1S/C16H24N2O2/c1-13(2)20-12-16(19)18-11-5-3-4-6-15(18)14-7-9-17-10-8-14/h7-10,13,15H,3-6,11-12H2,1-2H3/t15-/m0/s1
InChIKeyMIKJQDOIFFMRON-HNNXBMFYSA-N
MW276.38 g/mol
LogP2.95
Rot. Bonds4

About 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone

2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone (PubChem CID 95234107) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
PubChem CID95234107
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
SMILESCC(C)OCC(=O)N1CCCCC[C@H]1c1ccncc1
InChIInChI=1S/C16H24N2O2/c1-13(2)20-12-16(19)18-11-5-3-4-6-15(18)14-7-9-17-10-8-14/h7-10,13,15H,3-6,11-12H2,1-2H3/t15-/m0/s1
InChIKeyMIKJQDOIFFMRON-HNNXBMFYSA-N
XLogP2.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenoxy)-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 94611215
(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 95235839
1-[(2R)-2-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 124890717
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
1-(2-methylazepan-1-yl)-2-propan-2-yloxyethanone
CID 112691040
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764276
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one
CID 86998561
2-methoxy-1-[(2R)-2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethanone
CID 124514038
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438
(2S,3S)-2-amino-3-methyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)pentan-1-one
CID 61155959

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone?
The IUPAC name of 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone (CID 95234107) is 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone.
What is the SMILES notation for 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone?
The canonical SMILES for 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone is CC(C)OCC(=O)N1CCCCC[C@H]1c1ccncc1.
What is the InChIKey of 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone?
The InChIKey is MIKJQDOIFFMRON-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(2)20-12-16(19)18-11-5-3-4-6-15(18)14-7-9-17-10-8-14/h7-10,13,15H,3-6,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone?
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone is sourced from PubChem (CID 95234107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).