(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one

C18H27NO2 — CID 92677756

IUPAC(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H27NO2/c1-13-11-14(2)15(3)17(12-13)21-16(4)18(20)19-9-7-5-6-8-10-19/h11-12,16H,5-10H2,1-4H3/t16-/m1/s1
InChIKeyXMIYTOAZQYNSFP-MRXNPFEDSA-N
MW289.42 g/mol
LogP3.78
Rot. Bonds3

About (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one

(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one (PubChem CID 92677756) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
PubChem CID92677756
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H27NO2/c1-13-11-14(2)15(3)17(12-13)21-16(4)18(20)19-9-7-5-6-8-10-19/h11-12,16H,5-10H2,1-4H3/t16-/m1/s1
InChIKeyXMIYTOAZQYNSFP-MRXNPFEDSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
(2R)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94018896
(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94018895
methyl 1-[2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
CID 46769392
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
CID 93486703
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one
CID 107723487
2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 2969657

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one (CID 92677756) is (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one is Cc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCCCCC2)c1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one?
The InChIKey is XMIYTOAZQYNSFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-11-14(2)15(3)17(12-13)21-16(4)18(20)19-9-7-5-6-8-10-19/h11-12,16H,5-10H2,1-4H3/t16-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one?
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one is sourced from PubChem (CID 92677756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).