4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one

C19H28N2O2 — CID 90652343

IUPAC4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one
SMILESO=C(CCCN1CCCCCC1)N1CC(Oc2ccccc2)C1
InChIInChI=1S/C19H28N2O2/c22-19(11-8-14-20-12-6-1-2-7-13-20)21-15-18(16-21)23-17-9-4-3-5-10-17/h3-5,9-10,18H,1-2,6-8,11-16H2
InChIKeyKRAWQFJODTXGDU-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.93
Rot. Bonds6

About 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one

4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one (PubChem CID 90652343) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one
PubChem CID90652343
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one
SMILESO=C(CCCN1CCCCCC1)N1CC(Oc2ccccc2)C1
InChIInChI=1S/C19H28N2O2/c22-19(11-8-14-20-12-6-1-2-7-13-20)21-15-18(16-21)23-17-9-4-3-5-10-17/h3-5,9-10,18H,1-2,6-8,11-16H2
InChIKeyKRAWQFJODTXGDU-UHFFFAOYSA-N
XLogP2.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one
CID 166196585
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907
1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one
CID 57169720
1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
CID 70781209
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
CID 107909079
(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 126450015
4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one
CID 110208407
4-fluoro-1-(3-phenoxypyrrolidin-1-yl)pent-4-en-1-one
CID 156714630
1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91773834
2-(oxolan-2-yl)-1-(3-phenoxyazetidin-1-yl)ethanone
CID 141336807
3-[4-oxo-4-[(3R)-3-phenoxypyrrolidin-1-yl]butyl]quinazolin-4-one
CID 126426727
1-phenyl-5-piperidin-1-ylpentane-1,2-dione
CID 160870242

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one?
The IUPAC name of 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one (CID 90652343) is 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one?
The canonical SMILES for 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one is O=C(CCCN1CCCCCC1)N1CC(Oc2ccccc2)C1.
What is the InChIKey of 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one?
The InChIKey is KRAWQFJODTXGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c22-19(11-8-14-20-12-6-1-2-7-13-20)21-15-18(16-21)23-17-9-4-3-5-10-17/h3-5,9-10,18H,1-2,6-8,11-16H2.
What are the key properties of 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one?
4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one has a molecular weight of 316.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one is sourced from PubChem (CID 90652343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).