1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone

C14H27NO3 — CID 112603248

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone
SMILESCC(O)CC1CCCCCN1C(=O)COC(C)C
InChIInChI=1S/C14H27NO3/c1-11(2)18-10-14(17)15-8-6-4-5-7-13(15)9-12(3)16/h11-13,16H,4-10H2,1-3H3
InChIKeyCMGMVRCIKCHSFB-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone

1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone (PubChem CID 112603248) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone
PubChem CID112603248
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone
SMILESCC(O)CC1CCCCCN1C(=O)COC(C)C
InChIInChI=1S/C14H27NO3/c1-11(2)18-10-14(17)15-8-6-4-5-7-13(15)9-12(3)16/h11-13,16H,4-10H2,1-3H3
InChIKeyCMGMVRCIKCHSFB-UHFFFAOYSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone
CID 116639008
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone
CID 114018464
1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one
CID 79560929
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971
1-(2-methylazepan-1-yl)-2-propan-2-yloxyethanone
CID 112691040
1-[2-(2-hydroxypropyl)piperidin-1-yl]nonan-1-one
CID 79536446
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylpropan-1-one
CID 79549260
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 79546453
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 79548822
N-ethyl-2-(2-hydroxypropyl)-N-methylazepane-1-carboxamide
CID 79559941
N-cyclohexyl-2-(2-hydroxypropyl)azepane-1-carboxamide
CID 79560608
1-(2-methylpyrrolidin-1-yl)-2-propan-2-yloxyethanone
CID 112695655

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone (CID 112603248) is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone is CC(O)CC1CCCCCN1C(=O)COC(C)C.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone?
The InChIKey is CMGMVRCIKCHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(2)18-10-14(17)15-8-6-4-5-7-13(15)9-12(3)16/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone?
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone has a molecular weight of 257.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone is sourced from PubChem (CID 112603248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).