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

C15H20BrClN2O2 — CID 66158234

IUPACethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)C(c1cc(Cl)ccc1Br)N1CCCNCC1
InChIInChI=1S/C15H20BrClN2O2/c1-2-21-15(20)14(19-8-3-6-18-7-9-19)12-10-11(17)4-5-13(12)16/h4-5,10,14,18H,2-3,6-9H2,1H3
InChIKeyZCBJDBCRBMHGQY-UHFFFAOYSA-N
MW375.69 g/mol
LogP3.00
Rot. Bonds4

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

ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate (PubChem CID 66158234) has the molecular formula C15H20BrClN2O2 and a molecular weight of 375.69 g/mol. Its IUPAC name is ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
PubChem CID66158234
Molecular FormulaC15H20BrClN2O2
Molecular Weight375.69 g/mol
Exact Mass374.04
IUPAC Nameethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)C(c1cc(Cl)ccc1Br)N1CCCNCC1
InChIInChI=1S/C15H20BrClN2O2/c1-2-21-15(20)14(19-8-3-6-18-7-9-19)12-10-11(17)4-5-13(12)16/h4-5,10,14,18H,2-3,6-9H2,1H3
InChIKeyZCBJDBCRBMHGQY-UHFFFAOYSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.69
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 114843687
ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate
CID 83230459
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975
2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol
CID 66155694
ethyl 3-(2-bromo-5-chlorophenyl)-3-piperidin-1-ylpropanoate
CID 66157879
ethyl (2S)-2-(2-bromophenyl)-2-piperidin-1-ylacetate
CID 97355525
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-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate (CID 66158234) is ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate is CCOC(=O)C(c1cc(Cl)ccc1Br)N1CCCNCC1.
What is the InChIKey of ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The InChIKey is ZCBJDBCRBMHGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O2/c1-2-21-15(20)14(19-8-3-6-18-7-9-19)12-10-11(17)4-5-13(12)16/h4-5,10,14,18H,2-3,6-9H2,1H3.
What are the key properties of ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate has a molecular weight of 375.69 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 66158234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).