1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one

C19H35NO3 — CID 59393881

IUPAC1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one
SMILESCCC1CN(C(=O)CCC2CCC(C)(O)C(C)(C)C2)CCCO1
InChIInChI=1S/C19H35NO3/c1-5-16-14-20(11-6-12-23-16)17(21)8-7-15-9-10-19(4,22)18(2,3)13-15/h15-16,22H,5-14H2,1-4H3
InChIKeyDKZUEGGBHQHZBR-UHFFFAOYSA-N
MW325.49 g/mol
LogP3.37
Rot. Bonds4

About 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one

1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one (PubChem CID 59393881) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one
PubChem CID59393881
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one
SMILESCCC1CN(C(=O)CCC2CCC(C)(O)C(C)(C)C2)CCCO1
InChIInChI=1S/C19H35NO3/c1-5-16-14-20(11-6-12-23-16)17(21)8-7-15-9-10-19(4,22)18(2,3)13-15/h15-16,22H,5-14H2,1-4H3
InChIKeyDKZUEGGBHQHZBR-UHFFFAOYSA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one with MolForge

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Related Compounds

3-(4-aminocyclohexyl)-1-(2-ethylmorpholin-4-yl)propan-1-one
CID 55116609
CID 43562953
CID 43562953
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 114218404
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
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1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
3-(4-aminocyclohexyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62968735
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 62048304
(4-aminocyclohexyl)-(2-ethyl-1,4-oxazepan-4-yl)methanone
CID 114218405
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 62357278
(1-aminocyclopropyl)-(2-ethylmorpholin-4-yl)methanone
CID 65466783

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one?
The IUPAC name of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one (CID 59393881) is 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one.
What is the SMILES notation for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one?
The canonical SMILES for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one is CCC1CN(C(=O)CCC2CCC(C)(O)C(C)(C)C2)CCCO1.
What is the InChIKey of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one?
The InChIKey is DKZUEGGBHQHZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-5-16-14-20(11-6-12-23-16)17(21)8-7-15-9-10-19(4,22)18(2,3)13-15/h15-16,22H,5-14H2,1-4H3.
What are the key properties of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one?
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one has a molecular weight of 325.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one is sourced from PubChem (CID 59393881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).