methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate

C17H23Cl2NO3 — CID 124730726

IUPACmethyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H23Cl2NO3/c1-22-17(21)11-13-3-2-7-20(8-6-13)9-10-23-16-12-14(18)4-5-15(16)19/h4-5,12-13H,2-3,6-11H2,1H3/t13-/m0/s1
InChIKeyHVWOCVBNTUGTGK-ZDUSSCGKSA-N
MW360.28 g/mol
LogP4.04
Rot. Bonds6

About methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate

methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate (PubChem CID 124730726) has the molecular formula C17H23Cl2NO3 and a molecular weight of 360.28 g/mol. Its IUPAC name is methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate
PubChem CID124730726
Molecular FormulaC17H23Cl2NO3
Molecular Weight360.28 g/mol
Exact Mass359.11
IUPAC Namemethyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H23Cl2NO3/c1-22-17(21)11-13-3-2-7-20(8-6-13)9-10-23-16-12-14(18)4-5-15(16)19/h4-5,12-13H,2-3,6-11H2,1H3/t13-/m0/s1
InChIKeyHVWOCVBNTUGTGK-ZDUSSCGKSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dichlorophenoxy)ethyl]-4-methylpiperidine
CID 2364331
2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953603
1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane
CID 126799490
N-butyl-1-[2-(2,5-dichlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 112840866
1-[2-(2,5-dichlorophenoxy)ethyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 112828824
(2S)-N-cyclopropyl-1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidine-2-carboxamide
CID 164638079
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
CID 69460127
[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 112814782
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 112844178

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate (CID 124730726) is methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate is COC(=O)C[C@H]1CCCN(CCOc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate?
The InChIKey is HVWOCVBNTUGTGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23Cl2NO3/c1-22-17(21)11-13-3-2-7-20(8-6-13)9-10-23-16-12-14(18)4-5-15(16)19/h4-5,12-13H,2-3,6-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate?
methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate has a molecular weight of 360.28 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate is sourced from PubChem (CID 124730726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).