1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one

C18H31N3O3 — CID 60522966

IUPAC1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(=NOCC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H31N3O3/c1-18(2,3)17(23)21-12-8-15(9-13-21)19-24-14-16(22)20-10-6-4-5-7-11-20/h4-14H2,1-3H3
InChIKeyMOTQVKJPZSMGHL-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.43
Rot. Bonds3

About 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 60522966) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID60522966
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(=NOCC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H31N3O3/c1-18(2,3)17(23)21-12-8-15(9-13-21)19-24-14-16(22)20-10-6-4-5-7-11-20/h4-14H2,1-3H3
InChIKeyMOTQVKJPZSMGHL-UHFFFAOYSA-N
XLogP2.43
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxo-2-piperidin-1-ylethoxy)imino-N-phenylpiperidine-1-carboxamide
CID 24623645
N-methyl-N-[(1R,3E)-3-(2-oxo-2-piperidin-1-ylethoxy)iminocyclohexyl]formamide
CID 144814886
1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
CID 56692418
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
CID 2848645
1-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110366169
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108543731
N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboximidamide
CID 111040316
1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
CID 115626974
2-(1-amino-2-methylpropan-2-yl)oxy-1-pyrrolidin-1-ylethanone
CID 65053500
(2-oxo-2-piperidin-1-ylethyl) carbamate
CID 175217966
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one (CID 60522966) is 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(=NOCC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MOTQVKJPZSMGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-18(2,3)17(23)21-12-8-15(9-13-21)19-24-14-16(22)20-10-6-4-5-7-11-20/h4-14H2,1-3H3.
What are the key properties of 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 337.46 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azepan-1-yl)-2-oxoethoxy]iminopiperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 60522966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).