methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate

C14H18BrClN2O2 — CID 66158233

IUPACmethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCOC(=O)C(c1cc(Cl)ccc1Br)N1CCCNCC1
InChIInChI=1S/C14H18BrClN2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)11-9-10(16)3-4-12(11)15/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeyGXJQQMORSNMRJR-UHFFFAOYSA-N
MW361.67 g/mol
LogP2.61
Rot. Bonds3

About methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate

methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate (PubChem CID 66158233) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
PubChem CID66158233
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Namemethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCOC(=O)C(c1cc(Cl)ccc1Br)N1CCCNCC1
InChIInChI=1S/C14H18BrClN2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)11-9-10(16)3-4-12(11)15/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeyGXJQQMORSNMRJR-UHFFFAOYSA-N
XLogP2.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158234
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol
CID 66155694
ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 114843687
2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid
CID 66157085
2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid
CID 66157283
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338
methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
CID 116860558
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
CID 114453677

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate (CID 66158233) is methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate is COC(=O)C(c1cc(Cl)ccc1Br)N1CCCNCC1.
What is the InChIKey of methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The InChIKey is GXJQQMORSNMRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)11-9-10(16)3-4-12(11)15/h3-4,9,13,17H,2,5-8H2,1H3.
What are the key properties of methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate has a molecular weight of 361.67 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 66158233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).