methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate

C17H23NO3 — CID 115461206

IUPACmethyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN1CCC(C)CCC1=O
InChIInChI=1S/C17H23NO3/c1-13-7-8-16(19)18(10-9-13)12-15-6-4-3-5-14(15)11-17(20)21-2/h3-6,13H,7-12H2,1-2H3
InChIKeyQLQCHGJPCJGIIE-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.55
Rot. Bonds4

About methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate

methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate (PubChem CID 115461206) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate
PubChem CID115461206
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN1CCC(C)CCC1=O
InChIInChI=1S/C17H23NO3/c1-13-7-8-16(19)18(10-9-13)12-15-6-4-3-5-14(15)11-17(20)21-2/h3-6,13H,7-12H2,1-2H3
InChIKeyQLQCHGJPCJGIIE-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462531
methyl 2-[2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]acetate
CID 102676457
methyl 2-[2-[(2,3-dimethylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462840
1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one
CID 56856255
methyl 2-[2-[(3-ethyl-4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 114511061
methyl 2-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]acetate
CID 115461114
methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate
CID 115756205
methyl 2-[2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetate
CID 115463329
methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
CID 115462844
1-[(2-amino-4-fluorophenyl)methyl]-5-methylazepan-2-one
CID 64770583
N-ethyl-4-methyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111209796
methyl 2-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
CID 115462600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate (CID 115461206) is methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate is COC(=O)Cc1ccccc1CN1CCC(C)CCC1=O.
What is the InChIKey of methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate?
The InChIKey is QLQCHGJPCJGIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-7-8-16(19)18(10-9-13)12-15-6-4-3-5-14(15)11-17(20)21-2/h3-6,13H,7-12H2,1-2H3.
What are the key properties of methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate?
methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate has a molecular weight of 289.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 115461206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).