2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one

C16H29NO2 — CID 55140172

IUPAC2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCCOC(C)C2)C1
InChIInChI=1S/C16H29NO2/c1-3-5-14-6-7-16(18)15(10-14)12-17-8-4-9-19-13(2)11-17/h13-15H,3-12H2,1-2H3
InChIKeyIICKZBFMEZMIOC-UHFFFAOYSA-N
MW267.41 g/mol
LogP2.88
Rot. Bonds4

About 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one

2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one (PubChem CID 55140172) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one
PubChem CID55140172
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCCOC(C)C2)C1
InChIInChI=1S/C16H29NO2/c1-3-5-14-6-7-16(18)15(10-14)12-17-8-4-9-19-13(2)11-17/h13-15H,3-12H2,1-2H3
InChIKeyIICKZBFMEZMIOC-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one?
The IUPAC name of 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one (CID 55140172) is 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one?
The canonical SMILES for 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CN2CCCOC(C)C2)C1.
What is the InChIKey of 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one?
The InChIKey is IICKZBFMEZMIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-3-5-14-6-7-16(18)15(10-14)12-17-8-4-9-19-13(2)11-17/h13-15H,3-12H2,1-2H3.
What are the key properties of 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one?
2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one has a molecular weight of 267.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-propylcyclohexan-1-one is sourced from PubChem (CID 55140172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).