ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate

C15H21BrN2O2 — CID 60992975

IUPACethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)C(c1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C15H21BrN2O2/c1-2-20-15(19)14(12-4-6-13(16)7-5-12)18-10-3-8-17-9-11-18/h4-7,14,17H,2-3,8-11H2,1H3
InChIKeyFRKVUEHLQVYAMN-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate

ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate (PubChem CID 60992975) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
PubChem CID60992975
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nameethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)C(c1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C15H21BrN2O2/c1-2-20-15(19)14(12-4-6-13(16)7-5-12)18-10-3-8-17-9-11-18/h4-7,14,17H,2-3,8-11H2,1H3
InChIKeyFRKVUEHLQVYAMN-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate
CID 83230459
ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158234
ethyl 2-(6-methyl-3-pyridinyl)-2-piperazin-1-ylacetate
CID 104822559
2-(4-bromophenyl)-2-piperazin-1-ylacetic acid
CID 11145832
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 114843687
ethyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894698
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate (CID 60992975) is ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate is CCOC(=O)C(c1ccc(Br)cc1)N1CCCNCC1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate?
The InChIKey is FRKVUEHLQVYAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-20-15(19)14(12-4-6-13(16)7-5-12)18-10-3-8-17-9-11-18/h4-7,14,17H,2-3,8-11H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate?
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate has a molecular weight of 341.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 60992975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).