1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one

C17H31NO2 — CID 135134597

IUPAC1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one
SMILESCC(C)C1CCCN(CC(C)C2CCCOC2)C(=O)C1
InChIInChI=1S/C17H31NO2/c1-13(2)15-6-4-8-18(17(19)10-15)11-14(3)16-7-5-9-20-12-16/h13-16H,4-12H2,1-3H3
InChIKeyKSDNXIFCGGMUOR-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.33
Rot. Bonds4

About 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one

1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one (PubChem CID 135134597) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one
PubChem CID135134597
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one
SMILESCC(C)C1CCCN(CC(C)C2CCCOC2)C(=O)C1
InChIInChI=1S/C17H31NO2/c1-13(2)15-6-4-8-18(17(19)10-15)11-14(3)16-7-5-9-20-12-16/h13-16H,4-12H2,1-3H3
InChIKeyKSDNXIFCGGMUOR-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-Methyl-N-[(oxan-4-YL)methyl]cyclopentanecarboxamide
CID 110752398
N-ethyl-2-(2-oxoazepan-1-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 56746514
[(4S)-4-methylazepan-1-yl]-(oxan-4-yl)methanone
CID 95020952
N,N-diethyl-2,2-dimethyloxane-4-carboxamide
CID 12296417
1-[1-(2-Ethylhexoxy)ethyl]azepan-2-one
CID 90307995
8,10,10,12,12-Pentamethyl-3-oxa-8-azaspiro[5.6]dodecan-7-one
CID 90852014
1-[(5R)-3-(methoxymethyl)-2,5-dimethylpyrrolidin-1-yl]-2-(oxan-3-yl)propan-1-one
CID 124135224
N-(iodomethyl)-2-(oxan-3-yl)-N-propylpropanamide
CID 132067572
1-(4-Tert-butylpiperidin-1-yl)-6-methoxyhexan-1-one
CID 132217040
ethane;N-ethyl-N,2,2-trimethyloxane-4-carboxamide
CID 143532977
N-butan-2-yl-3-methyl-N-(2-methylpropyl)-2-(oxan-3-yl)butanamide
CID 144653893
3-methyl-2-(oxan-3-yl)-N-pentan-3-yl-N-propylbutanamide
CID 144653956

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one?
The IUPAC name of 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one (CID 135134597) is 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one is CC(C)C1CCCN(CC(C)C2CCCOC2)C(=O)C1.
What is the InChIKey of 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one?
The InChIKey is KSDNXIFCGGMUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(2)15-6-4-8-18(17(19)10-15)11-14(3)16-7-5-9-20-12-16/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one?
1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one has a molecular weight of 281.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-3-yl)propyl]-4-propan-2-ylazepan-2-one is sourced from PubChem (CID 135134597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).